Details of the Drug

General Information of Drug (ID: DM8NVZQ)

Drug Name
CR-1795
Synonyms CHEMBL169466; BDBM50281699; 5-Dipentylcarbamoyl-5-[((R)-naphthalene-2-carbonyl)-amino]-pentanoic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 454.6
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H38N2O4
IUPAC Name
(5R)-6-(dipentylamino)-5-(naphthalene-2-carbonylamino)-6-oxohexanoic acid
Canonical SMILES
CCCCCN(CCCCC)C(=O)[C@@H](CCCC(=O)O)NC(=O)C1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C27H38N2O4/c1-3-5-9-18-29(19-10-6-4-2)27(33)24(14-11-15-25(30)31)28-26(32)23-17-16-21-12-7-8-13-22(21)20-23/h7-8,12-13,16-17,20,24H,3-6,9-11,14-15,18-19H2,1-2H3,(H,28,32)(H,30,31)/t24-/m1/s1
InChIKey
VHCOMPFCZPOZFX-XMMPIXPASA-N
Cross-matching ID
PubChem CID
44381915
TTD ID
D0K5UH

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 Biological properties of (R)-4-benzamido-5-oxopentanoic basic derivatives as CCK-antagonists, Bioorg. Med. Chem. Lett. 3(5):861-866 (1993).