ID: ALA3691973

Max Phase: Preclinical

Molecular Formula: C26H25F3N4O4

Molecular Weight: 514.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1OCC(=O)O

Standard InChI:  InChI=1S/C26H25F3N4O4/c1-13-9-14(10-19(30)25(13)37-12-22(34)35)15-7-8-31-11-21(15)33-26(36)20-6-5-18(29)24(32-20)23-16(27)3-2-4-17(23)28/h2-8,11,13-14,19,25H,9-10,12,30H2,1H3,(H,33,36)(H,34,35)/t13-,14+,19+,25-/m1/s1

Standard InChI Key:  XISLSWZWVQRULG-VFEGFVSVSA-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: 514.50

Molecular Weight (Monoisotopic): 514.1828

AlogP: 4.12

#Rotatable Bonds: 7

Polar Surface Area: 127.43

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.36

CX Basic pKa: 9.60

CX LogP: 1.24

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -0.40

References

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

Source

Source(1):

• BindingDB Database