Details of the Drug

General Information of Drug (ID: DM42XWO)

Drug Name
US10053465, 8
Synonyms
SCHEMBL2395720; CHEMBL3911726; RZUCZMLSGAQMJN-UHFFFAOYSA-N; BDBM246869; US10053465, 8; 4-{3-(Cyanomethyl)- 3-[4-(7H-pyrrolo[2,3- d]pyrimidin-4-yl)- 1H-pyrazol-1- yl]azetidin-1-yl}-N- [4-fluoro-2- (trifluoromethyl) phenyl]piperidine-1- carboxamide; 4-{3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 567.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C27H25F4N9O
IUPAC Name
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
Canonical SMILES
C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)NC6=C(C=C(C=C6)F)C(F)(F)F
InChI
InChI=1S/C27H25F4N9O/c28-18-1-2-22(21(11-18)27(29,30)31)37-25(41)38-9-4-19(5-10-38)39-14-26(15-39,6-7-32)40-13-17(12-36-40)23-20-3-8-33-24(20)35-16-34-23/h1-3,8,11-13,16,19H,4-6,9-10,14-15H2,(H,37,41)(H,33,34,35)
InChIKey
RZUCZMLSGAQMJN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
58431300
ChEBI ID
CHEMBL3911726
TTD ID
D0N8QO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
TYRO3 tyrosine kinase receptor (TYRO3) TTIEMFN TYRO3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pyrrolopyrimidine derivatives as TAM inhibitors. US10053465.