Details of the Drug

General Information of Drug (ID: DMZD023)

Drug Name
GV-150013
Synonyms
WSFVPEEMNO; UNII-WSFVPEEMNO; CHEBI:79615; gv 150013; GV 150013X; GV-150013; CHEMBL329305; 167355-22-8; GV150013; 1-[(3R)-1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea; AC1NSK32; GTPL3503; BDBM50214395; C15096; N-(1-(Adamantyl-1-methyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl)-N'-phenylurea,(R)-(-); Urea, N-phenyl-N'-(2,3,4,5-tetrahydro-2,4-dioxo-1-phenyl-5-(tricyclo(3.3.1.13,7)dec-1-ylmethyl)-1H-1,5-benzodiazepin-3-yl)-, (R)-; Urea, N-phenyl-N'-((3R)-2,3,4,5-tetrahydr
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 534.6
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C33H34N4O3
IUPAC Name
1-[(3R)-1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)CN4C5=CC=CC=C5N(C(=O)[C@@H](C4=O)NC(=O)NC6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)/t22?,23?,24?,29-,33?/m1/s1
InChIKey
RZERRLOTRSJIAW-NEPGVILWSA-N
Cross-matching ID
PubChem CID
5311147
ChEBI ID
CHEMBL329305
CAS Number
167355-22-8
TTD ID
D0X4AV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Antagonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
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) 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: 3503).
2 The role of cholecystokinin (CCK), CCK-A or CCK-B receptor antagonists in the spontaneous preference for drugs of abuse (alcohol or cocaine) in naive rats. Methods Find Exp Clin Pharmacol. 1998 Oct;20(8):679-97.