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
ChEBI ID
CHEMBL1269257
CAS Number
305366-98-7
UNII
6YF0SHR37T
DrugBank ID
DB12309
TTD ID
D0F6CT
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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 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) 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.