ID: ALA3691968

Max Phase: Preclinical

Molecular Formula: C31H32F3N5O3

Molecular Weight: 579.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H](N)[C@H]1OCCC#N

Standard InChI:  InChI=1S/C31H32F3N5O3/c1-17-12-18(13-24(36)29(17)42-11-3-9-35)20-6-10-37-16-26(20)39-30(40)25-5-4-21(32)28(38-25)27-22(33)14-19(15-23(27)34)31(41)7-2-8-31/h4-6,10,14-18,24,29,41H,2-3,7-8,11-13,36H2,1H3,(H,39,40)/t17-,18+,24+,29-/m0/s1

Standard InChI Key:  LDKXEQFXIGEBKS-GBHNBHKPSA-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: 579.62

Molecular Weight (Monoisotopic): 579.2457

AlogP: 5.32

#Rotatable Bonds: 8

Polar Surface Area: 134.15

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.69

CX Basic pKa: 9.60

CX LogP: 3.87

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -0.17

References

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

Source

Source(1):

• BindingDB Database