Details of the Drug

General Information of Drug (ID: DMUG2L9)

Drug Name

PD-138917

Synonyms

PD-138917; CHEMBL171806; BDBM50281733; N-{(S)-2-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propyl}-succinamic acid; 4-[(S)-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-[[(2S)-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-/m0/s1
InChIKey: HAQJDPAHYIINDW-HXWIKMKJSA-N

Cross-matching ID

PubChem CID: 14802522
TTD ID: D0A9EA

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	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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).