ID: ALA3691965

Max Phase: Preclinical

Molecular Formula: C27H26F3N7O

Molecular Weight: 521.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(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/C27H26F3N7O/c1-14-9-19(29)24(20(30)10-14)25-18(28)3-4-22(34-25)27(38)35-23-13-32-6-5-17(23)16-11-15(2)26(21(31)12-16)37-8-7-33-36-37/h3-10,13,15-16,21,26H,11-12,31H2,1-2H3,(H,35,38)/t15-,16+,21+,26-/m0/s1

Standard InChI Key:  BNXXSPKXSUAPBT-PSTLZIQHSA-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: 521.55

Molecular Weight (Monoisotopic): 521.2151

AlogP: 4.80

#Rotatable Bonds: 5

Polar Surface Area: 111.61

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.92

CX LogP: 4.44

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -0.83

References

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

Source

Source(1):

• BindingDB Database