ID: ALA3691960

Max Phase: Preclinical

Molecular Formula: C26H25F3N8O

Molecular Weight: 522.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1n1ccnn1

Standard InChI:  InChI=1S/C26H25F3N8O/c1-13-9-14(10-20(31)25(13)37-8-7-33-36-37)15-5-6-32-12-21(15)34-26(38)24-19(30)11-18(29)23(35-24)22-16(27)3-2-4-17(22)28/h2-8,11-14,20,25H,9-10,30-31H2,1H3,(H,34,38)/t13-,14+,20+,25-/m0/s1

Standard InChI Key:  LQSXQOIVFCNKGT-WCMPKECQSA-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: 522.54

Molecular Weight (Monoisotopic): 522.2103

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 137.63

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.92

CX LogP: 3.75

CX LogD: 1.34

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -0.69

References

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

Source

Source(1):

• BindingDB Database