Details of the Drug

General Information of Drug (ID: DM4QJPU)

Drug Name

Glaxo-11p

Synonyms

CHEMBL345869; Glaxo-11p; GTPL866; CHEMBL1184355; BDBM50422153; N-Isopropyl-N-[4-(dimethylamino)phenyl]-2-[[2,3,4,5-tetrahydro-2,4-dioxo-5-phenyl-3-(3-phenylureido)-1H-1,5-benzodiazepin]-1-yl]acetamide

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): 1

Molecular Weight (mw)

604.7

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C35H36N6O4
IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
Canonical SMILES: CC(C)N(C1=CC=C(C=C1)N(C)C)C(=O)CN2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C35H36N6O4/c1-24(2)40(28-21-19-26(20-22-28)38(3)4)31(42)23-39-29-17-11-12-18-30(29)41(27-15-9-6-10-16-27)34(44)32(33(39)43)37-35(45)36-25-13-7-5-8-14-25/h5-22,24,32H,23H2,1-4H3,(H2,36,37,45)
InChIKey: GESRVUYUMYPJBC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10348659
TTD ID: D05RRZ

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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: 866).
2	Discovery of 1,5-benzodiazepines with peripheral cholecystokinin (CCK-A) receptor agonist activity. 1. Optimization of the agonist "trigger". J Med Chem. 1996 Jan 19;39(2):562-9.