ID: ALA3691967

Max Phase: Preclinical

Molecular Formula: C32H34F3N5O4

Molecular Weight: 609.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1OCCC#N

Standard InChI:  InChI=1S/C32H34F3N5O4/c1-18-13-19(14-26(37)31(18)43-10-2-8-36)22-5-9-38-17-28(22)40-32(41)27-4-3-23(33)30(39-27)29-24(34)15-21(16-25(29)35)44-20-6-11-42-12-7-20/h3-5,9,15-20,26,31H,2,6-7,10-14,37H2,1H3,(H,40,41)/t18-,19+,26+,31-/m0/s1

Standard InChI Key:  UEYVMWQIHAGSEU-CRCPTHGHSA-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: 609.65

Molecular Weight (Monoisotopic): 609.2563

AlogP: 5.51

#Rotatable Bonds: 9

Polar Surface Area: 132.38

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.60

CX LogP: 3.61

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: -0.28

References

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

Source

Source(1):

• BindingDB Database