Details of the Drug

General Information of Drug (ID: DMA7YJV)

Drug Name

PD-135158

Synonyms

CAM 1028; PD 135158

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

618.8

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C35H46N4O6
IUPAC Name: 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Canonical SMILES: C[C@]12CC[C@H](C1(C)C)CC2OC(=O)N[C@](C)(CC3CNC4=CC=CC=C34)C(=O)NC[C@@H](C5=CC=CC=C5)NC(=O)CCC(=O)O
InChI: InChI=1S/C35H46N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-13,23-24,27-28,36H,14-21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t23?,24-,27-,28?,34+,35+/m0/s1
InChIKey: VVGZQXYPBDZOLL-KROHXGCPSA-N

Cross-matching ID

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	Antagonist	[2]
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Antagonist	[3]

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Molecular Interaction Atlas (MIA)

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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)

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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: 882).
2	Development of a class of selective cholecystokinin type B receptor antagonists having potent anxiolytic activity. Proc Natl Acad Sci U S A. 1990 Sep;87(17):6728-32.
3	Pharmacological characterization of a Chinese hamster ovary cell line transfected with the human CCK-B receptor gene. Neuropeptides. 1996 Aug;30(4):359-63.