NAV

SJG-136

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

Identification

Generic Name
SJG-136
DrugBank Accession Number
DB11965
Background

SJG-136 has been used in trials studying the treatment of Recurrent Fallopian Tube Cancer, Secondary Acute Myeloid Leukemia, de Novo Myelodysplastic Syndromes, Recurrent Ovarian Epithelial Cancer, and Secondary Myelodysplastic Syndromes, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 556.619
Monoisotopic: 556.232184766
Chemical Formula
C31H32N4O6
Synonyms
Not Available
External IDs
  • BN-2629
  • NSC-694501
  • SG-2000
  • SP-2001
  • UP-2001
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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 pyrrolo[2,1-c][1,4]benzodiazepines. These are heterocyclic aromatic compounds containing a 1,4-benzodiazepine ring system that is fused to, and shared a nitrogen atom with a pyrrole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
1,4-benzodiazepines
Direct Parent
Pyrrolo[2,1-c][1,4]benzodiazepines
Alternative Parents
Anisoles / Alkyl aryl ethers / Tertiary carboxylic acid amides / Pyrrolidines / Lactams / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Imines
show 1 more
Substituents
Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Imine
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
KT0ZQ64X1A
CAS number
232931-57-6
InChI Key
RWZVMMQNDHPRQD-SFTDATJTSA-N
InChI
InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1
IUPAC Name
(7S)-13-methoxy-12-(3-{[(7S)-13-methoxy-5-methylidene-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),8,11,13-tetraen-12-yl]oxy}propoxy)-5-methylidene-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),8,11,13-tetraen-2-one
SMILES
COC1=CC2=C(C=C1OCCCOC1=CC3=C(C=C1OC)C(=O)N1CC(=C)C[C@H]1C=N3)N=C[C@@H]1CC(=C)CN1C2=O

References

General References
Not Available
PubChem Compound
393111
PubChem Substance
347828289
ChemSpider
348408
ChEMBL
CHEMBL16498
ZINC
ZINC000003994495

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentRecurrent Epithelial Ovarian Cancer / Recurrent Fallopian Tube Cancer / Recurrent Primary Peritoneal Cancer1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific2
1TerminatedTreatmentAdult Acute Myeloid Leukemia With 11q23 (MLL) Abnormalities / Adult Acute Myeloid Leukemia With Inv(16)(p13;q22) / Adult Acute Myeloid Leukemia With T(15;17)(q22;q12) / Adult Acute Myeloid Leukemia With T(16;16)(p13;q22) / Adult Acute Myeloid Leukemia With T(8;21)(q22;q22) / Blast phase Chronic myeloid leukemia / Chronic Lymphocytic Leukemia (CLL) - Refractory / Previously treated Myelodysplastic Syndromes (MDS) / Primary Myelodysplastic Syndromes (MDS) / Recurrent Adult Acute Lymphoblastic Leukemia (ALL) / Recurrent Adult Acute Myeloid Leukemia / Relapsing Chronic Myelogenous Leukemia / Secondary Acute Myeloid Leukemia (Secondary AML, sAML) / Secondary Myelodysplastic Syndromes1
1, 2TerminatedTreatmentAcute Myeloid Leukemia / Chronic Lymphocytic Leukemia1

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 Solubility0.0162 mg/mLALOGPS
logP2.68ALOGPS
logP2.24Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)4.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area102.26 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity157.22 m3·mol-1Chemaxon
Polarizability61.87 Å3Chemaxon
Number of Rings6Chemaxon
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-0011090000-4ad9623d59db4a8d2d3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090050000-4f9fc1435108d225305d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000190000-f113016a0a227d0618dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090150000-3726cc4e9e2d537dc7a6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1093140000-42e6ce507b46cc687dfb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07xr-0094240000-7a13ab3eddbc59dc1943
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-254.128167
predicted
DarkChem Lite v0.1.0
[M-H]-220.27419
predicted
DeepCCS 1.0 (2019)
[M+H]+254.158567
predicted
DarkChem Lite v0.1.0
[M+H]+222.5606
predicted
DeepCCS 1.0 (2019)
[M+Na]+254.321267
predicted
DarkChem Lite v0.1.0
[M+Na]+228.9504
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:06 / Updated at June 12, 2020 16:53