Details of the Drug

General Information of Drug (ID: DMZT7C1)

Drug Name
CP-481,715
Synonyms CP481715; CP 481715; CP-481715
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 482.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H31FN4O4
IUPAC Name
N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide
Canonical SMILES
CC(C)(CC[C@H](C[C@@H]([C@H](CC1=CC(=CC=C1)F)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O
InChI
InChI=1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1
InChIKey
YEQJVHQCUDMXFG-FHZYATBESA-N
Cross-matching ID
PubChem CID
5311123
CAS Number
212790-31-3
TTD ID
D06QRP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor (CCR) TT8KLPT NOUNIPROTAC Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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: 3497).
2 CP-481,715, a potent and selective CCR1 antagonist with potential therapeutic implications for inflammatory diseases. J Biol Chem. 2003 Oct 17;278(42):40473-80.