ID: ALA3691977

Max Phase: Preclinical

Molecular Formula: C26H25F3N8O2

Molecular Weight: 538.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1

Standard InChI:  InChI=1S/C26H25F3N8O2/c1-14-12-36(13-19(30)25(14)37-8-7-32-35-37)22-5-6-31-11-21(22)34-26(38)20-4-3-16(27)24(33-20)23-17(28)9-15(39-2)10-18(23)29/h3-11,14,19,25H,12-13,30H2,1-2H3,(H,34,38)/t14-,19+,25-/m0/s1

Standard InChI Key:  NYMXZZBYJOQYQM-FSKGLPCWSA-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: 538.53

Molecular Weight (Monoisotopic): 538.2053

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 124.08

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa: 9.52

CX LogP: 2.97

CX LogD: 0.35

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -1.04

References

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

Source

Source(1):

• BindingDB Database