ID: ALA3691976

Max Phase: Preclinical

Molecular Formula: C27H26F3N7O2

Molecular Weight: 537.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1

Standard InChI:  InChI=1S/C27H26F3N7O2/c1-14-9-15(10-21(31)26(14)37-8-7-33-36-37)17-5-6-32-13-23(17)35-27(38)22-4-3-18(28)25(34-22)24-19(29)11-16(39-2)12-20(24)30/h3-8,11-15,21,26H,9-10,31H2,1-2H3,(H,35,38)/t14-,15+,21+,26-/m0/s1

Standard InChI Key:  WSKUJASBAJJOJQ-QSDAWVJHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 537.55

Molecular Weight (Monoisotopic): 537.2100

AlogP: 4.50

#Rotatable Bonds: 6

Polar Surface Area: 120.84

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.92

CX LogP: 3.77

CX LogD: 1.36

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.76

References

1.  (2015)  Ring-substituted N-pyridinyl amides as kinase inhibitors, 

Source

Source(1):

• BindingDB Database