NAV

GI-181771X

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
GI-181771X
DrugBank Accession Number
DB12309
Background

Gski181771 X is under investigation in clinical trial NCT00600743 (Effect of a CCK-1R Agonist on Food Intake in Humans).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 605.651
Monoisotopic: 605.227433738
Chemical Formula
C34H31N5O6
Synonyms
Not Available
External IDs
  • GI 181771
  • GI-181771
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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
Not Available
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
Not Available
Direct Parent
Benzodiazepines
Alternative Parents
N-phenylureas / Alpha amino acids and derivatives / Benzoic acids / Anilides / Benzoyl derivatives / 1,4-diazepines / 1,3-dicarbonyl compounds / Tertiary carboxylic acid amides / Ureas / Tertiary amines
show 6 more
Substituents
1,3-dicarbonyl compound / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Anilide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzodiazepine
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6YF0SHR37T
CAS number
305366-98-7
InChI Key
CABBMMXFOOZVMS-PMERELPUSA-N
InChI
InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
IUPAC Name
3-({[(3S)-2,4-dioxo-1-phenyl-5-{[phenyl(propan-2-yl)carbamoyl]methyl}-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]carbamoyl}amino)benzoic acid
SMILES
CC(C)N(C(=O)CN1C2=CC=CC=C2N(C2=CC=CC=C2)C(=O)[C@@H](NC(=O)NC2=CC=CC(=C2)C(O)=O)C1=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
51353551
PubChem Substance
347828574
ChemSpider
26362988
BindingDB
50329178
ChEMBL
CHEMBL1269257

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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00228 mg/mLALOGPS
logP3.35ALOGPS
logP4.06Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.77Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area139.36 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity166.97 m3·mol-1Chemaxon
Polarizability61.49 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0600829000-5b81250350f1ab155463
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0810935000-c8425ef3c2a58046e604
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052o-2600953000-d4618fdad1c06be5fd40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-0903442000-7ca7bbca653cc57583f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0559361000-7a7b80d42145bcac25d8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2921001000-be36575fc96219be5e48
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-251.3658312
predicted
DarkChem Lite v0.1.0
[M-H]-222.12001
predicted
DeepCCS 1.0 (2019)
[M+H]+252.4647312
predicted
DarkChem Lite v0.1.0
[M+H]+223.9449
predicted
DeepCCS 1.0 (2019)
[M+Na]+251.9683312
predicted
DarkChem Lite v0.1.0
[M+Na]+229.5507
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:54 / Updated at June 12, 2020 16:53