Details of the Drug

General Information of Drug (ID: DMY8O0B)

Drug Name
CP-320626
Synonyms
CP-320626; UNII-FKX709RK3Q; FKX709RK3Q; CHEMBL99889; 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE; 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide; YDCGVASFVACWKF-NRFANRHFSA-N; AC1L9GTI; 1H-Indole-2-carboxamide, 5-chloro-N-((1S)-1-((4-fluorophenyl)methyl)-2-(4-hydroxy-1-piperidinyl)-2-oxoethyl)-; 186430-23-9; SCHEMBL7234251; BDBM35346; DB03383; 1H-Indole-2-carboxamide, 5-chloro-N-(1-((4-fluorophenyl)methyl)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 443.9
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H23ClFN3O3
IUPAC Name
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
Canonical SMILES
C1CN(CCC1O)C(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl
InChI
InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
InChIKey
YDCGVASFVACWKF-NRFANRHFSA-N
Cross-matching ID
PubChem CID
444746
CAS Number
186430-23-9
UNII
FKX709RK3Q
DrugBank ID
DB03383
TTD ID
D0S0AN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Cytochrome P450 51 (Candi ERG11) TTTSOUD CP51_CANAL Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Three-dimensional quantitative structure-activity relationship analysis of human CYP51 inhibitors. Drug Metab Dispos. 2007 Mar;35(3):493-500.