Details of the Drug

General Information of Drug (ID: DMLVRU7)

Drug Name
PD-138915
Synonyms
PD-138915; CHEMBL169616; BDBM50281734; N-{(R)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propyl}-succinamic acid; 4-[(R)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoylamino]-3-phenylpropylamino]-4-oxobutyric acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 628.8
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C36H44N4O6
IUPAC Name
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
Canonical SMILES
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H](CC3=CC=CC=C3)CNC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C36H44N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-10,20,23-26,28,33,37H,11-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/t23?,24?,25?,26?,28-,33?,36+/m1/s1
InChIKey
HAQJDPAHYIINDW-KMDPWDFKSA-N
Cross-matching ID
PubChem CID
14802521
TTD ID
D02MIN

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 Inhibitor [1]
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective ligands for cholecystokinin receptor subtypes CCK-A and CCK-B within a single structural class, Bioorg. Med. Chem. Lett. 3(5):881-884 (1993).