Details of the Drug

General Information of Drug (ID: DMIUFS4)

Drug Name

GI 181771

Synonyms

GI 181771; GI-181771X; UNII-6YF0SHR37T; 305366-98-7; 6YF0SHR37T; CHEMBL1269257; GSKI181771X; GSKI 181771X; DTXSID60184613; BDBM50329178; DB12309; SB18866; HY-11076; GI-181771; CS-0003036; J3.552.309J; (S)-3-(3-(1-(2-(isopropyl(phenyl)amino)-2-oxoethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)ureido)benzoic acid; 782482-04-6

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Discontinued in Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

605.6

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C34H31N5O6
IUPAC Name: 3-[[(3S)-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
Canonical SMILES: CC(C)N(C1=CC=CC=C1)C(=O)CN2C3=CC=CC=C3N(C(=O)[C@H](C2=O)NC(=O)NC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5
InChI: InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
InChIKey: CABBMMXFOOZVMS-PMERELPUSA-N

Cross-matching ID

PubChem CID: 51353551
CAS Number: 305366-98-7
DrugBank ID: DB12309
TTD ID: D0F6CT

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Obesity

ICD Disease Classification

5B81

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800013294)
2	Gateways to clinical trials. Methods Find Exp Clin Pharmacol. 2003 Jul-Aug;25(6):483-506.