EAM

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

Created:	2010-11-07
Last modified:	2011-06-04

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4 entries where EAM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	18

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Chemical Component Summary
Name	2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
Systematic Name (OpenEye OEToolkits)	2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethyl-ethanamide
Formula	C₂₂ H₂₂ Cl N₅ O₂
Molecular Weight	423.895
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC(=O)NCC)cc4
SMILES	CACTVS	3.370	CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
SMILES	OpenEye OEToolkits	1.7.0	CCNC(=O)CC1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
Canonical SMILES	CACTVS	3.370	CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
InChI	InChI	1.03	InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
InChIKey	InChI	1.03	AAAQFGUYHFJNHI-SFHVURJKSA-N

Drug Info: DrugBank

DrugBank ID	DB16239
Name	Molibresib
Groups	investigational
Description	Molibresib is under investigation in clinical trial NCT01943851 (A Dose Escalation Study to Investigate the Safety, Pharmacokinetics (PK), Pharmacodynamics (PD) and Clinical Activity of GSK525762 in Subjects With Relapsed, Refractory Hematologic Malignancies).
Synonyms	Bet inhibitor gsk525762 Molibresib
Categories	Benzazepines Heterocyclic Compounds, Fused-Ring
CAS number	1260907-17-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Bromodomain-containing protein 4	MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPET...	unknown	modulator

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682