Details of the Drug

General Information of Drug (ID: DMCOYF9)

Drug Name

GW-5823

Synonyms

GW5823; GW 5823

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

587.7

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C35H33N5O4
IUPAC Name: 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
Canonical SMILES: CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C3=CC=CC=C3N(C(=O)C(C2=O)CC4=C5C=CC=CC5=NN4)C6=CC=CC=C6
InChI: InChI=1S/C35H33N5O4/c1-23(2)39(25-17-19-26(44-3)20-18-25)33(41)22-38-31-15-9-10-16-32(31)40(24-11-5-4-6-12-24)35(43)28(34(38)42)21-30-27-13-7-8-14-29(27)36-37-30/h4-20,23,28H,21-22H2,1-3H3,(H,36,37)
InChIKey: LGYKPDHARJMLQN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Agonist	[2]
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gastrin/cholecystokinin type B receptor (CCKBR)	DTT	CCKBR	6.53E-01	1.00E-03	4.05E-03

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 865).
2	Optimization of 3-(1H-indazol-3-ylmethyl)-1,5-benzodiazepines as potent, orally active CCK-A agonists. J Med Chem. 1997 Aug 15;40(17):2706-25.