Details of the Drug

General Information of Drug (ID: DMLFNTH)

Drug Name
CP-100263
Synonyms 3-Piperidinamine,N-[(2-methoxyphenyl)methyl]-2-phenyl-, (2S,3S)-; ACMC-1CCIL; SCHEMBL3951618; CTK4C0571; L007874
Indication
Disease Entry ICD 11 Status REF
Vomiting MD90 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 296.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H24N2O
IUPAC Name
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
Canonical SMILES
COC1=CC=CC=C1CN[C@@H]2CCCN[C@@H]2C3=CC=CC=C3
InChI
InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m1/s1
InChIKey
DTQNEFOKTXXQKV-IEBWSBKVSA-N
Cross-matching ID
PubChem CID
9796216
CAS Number
872726-33-5
TTD ID
D0Q7MQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Vomiting
ICD Disease Classification MD90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for chemotherapy-induced emesis. Expert Opin Emerg Drugs. 2006 Mar;11(1):137-51.