General Information of the Compound
Compound ID
CP0218578
Compound Name
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
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Synonyms
PND-1186
VS-4718
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Structure
Formula
C25H26F3N5O3
Molecular Weight
501.509
Canonical SMILES
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(cc2OC)N2CCOCC2)ncc1C(F)(F)F
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InChI
InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)
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InChIKey
IGUBBWJDMLCRIK-UHFFFAOYSA-N
CAS
1061353-68-1
Physicochemical Property
logP
4.7924
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
87.75
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
36

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 25073775
SID: 56412045
ChEMBL ID
CHEMBL3040440
DrugBank ID
DB15273
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000264 RD Homo sapiens (Human)  1
1
IC50 = 1220 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( VS-4718 )
Drug Name VS-4718
Company Verastem
Indication
Solid tumour/cancer
Phase 1
Solid tumour/cancer
Investigative
Target(s)
Focal adhesion kinase 1 (FAK)
Inhibitor