Details of the Drug

General Information of Drug (ID: DMCIXYR)

Drug Name
CP-331
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 706.3
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C38H44ClN3O6S
IUPAC Name
2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Canonical SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCSCC(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5
InChI
InChI=1S/C38H44ClN3O6S/c1-27-33(34-23-31(46-2)14-15-35(34)42(27)38(45)29-10-12-30(39)13-11-29)24-37(44)48-20-21-49-26-36(43)40-16-7-19-47-32-9-6-8-28(22-32)25-41-17-4-3-5-18-41/h6,8-15,22-23H,3-5,7,16-21,24-26H2,1-2H3,(H,40,43)
InChIKey
SWFXMFDHMPMWMA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
130967
CAS Number
127966-70-5
TTD ID
D03RGO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H2 receptor (H2R) TTQHJ1K HRH2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001767)
2 Conjugation of chlorin p(6) to histamine enhances its cellular uptake and phototoxicity in oral cancer cells. Cancer Chemother Pharmacol. 2011 Aug;68(2):359-69.