NAV

1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE

Identification

Generic Name
1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE
DrugBank Accession Number
DB04772
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 494.651
Monoisotopic: 494.267524424
Chemical Formula
C23H38N6O4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Leucine and derivatives / Proline and derivatives / Alpha amino acid amides / Pyrrolidinecarboxamides / N-acylpyrrolidines / Benzene and substituted derivatives / Organic sulfonamides / Organosulfonamides / Tertiary carboxylic acid amides / Aminosulfonyl compounds
show 9 more
Substituents
Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboximidamide
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DSVCYWOHJLRGMK-PMACEKPBSA-N
InChI
InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1
IUPAC Name
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-(phenylmethanesulfonamido)pentanoyl]pyrrolidine-2-carboxamide
SMILES
CC(C)C[C@H](NS(=O)(=O)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

References

General References
Not Available
PubChem Compound
5494440
PubChem Substance
46507293
ChemSpider
4591888
ZINC
ZINC000016051709
PDBe Ligand
RA8
PDB Entries
1ypl

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.099 mg/mLALOGPS
logP0.86ALOGPS
logP0.08Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.18Chemaxon
pKa (Strongest Basic)11.29Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area159.98 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity131.54 m3·mol-1Chemaxon
Polarizability52.68 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9912
Blood Brain Barrier-0.6493
Caco-2 permeable-0.7701
P-glycoprotein substrateSubstrate0.7313
P-glycoprotein inhibitor INon-inhibitor0.7388
P-glycoprotein inhibitor IINon-inhibitor0.9329
Renal organic cation transporterNon-inhibitor0.7781
CYP450 2C9 substrateNon-substrate0.7126
CYP450 2D6 substrateNon-substrate0.7953
CYP450 3A4 substrateNon-substrate0.5322
CYP450 1A2 substrateNon-inhibitor0.8904
CYP450 2C9 inhibitorNon-inhibitor0.7953
CYP450 2D6 inhibitorNon-inhibitor0.8684
CYP450 2C19 inhibitorNon-inhibitor0.7662
CYP450 3A4 inhibitorNon-inhibitor0.9487
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9527
Ames testNon AMES toxic0.6455
CarcinogenicityNon-carcinogens0.7641
BiodegradationNot ready biodegradable0.9707
Rat acute toxicity2.4174 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8963
hERG inhibition (predictor II)Non-inhibitor0.7903
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-0193700000-6b80c9d5e7d2fbf7d9b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfu-0930200000-f674ee9312809b68de05
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6390200000-60bd1e249f3bdb054841
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-7960400000-3ce864421474b1bad741
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fu-9220000000-320735f160302db0e716
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dm-2920000000-a3bfce61f0a5b114216d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.99702
predicted
DeepCCS 1.0 (2019)
[M+H]+210.39258
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.3051
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52