ID: ALA3691958

Max Phase: Preclinical

Molecular Formula: C25H26F3N7O3

Molecular Weight: 529.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H26F3N7O3/c1-12-10-35(11-17(30)21(12)34-25(37)38-2)19-6-7-31-9-18(19)32-24(36)23-16(29)8-15(28)22(33-23)20-13(26)4-3-5-14(20)27/h3-9,12,17,21H,10-11,29-30H2,1-2H3,(H,32,36)(H,34,37)/t12-,17+,21-/m0/s1

Standard InChI Key:  GRHJHFJDNAZVLO-VVUGWJFESA-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: 529.52

Molecular Weight (Monoisotopic): 529.2049

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 148.49

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.63

CX Basic pKa: 8.93

CX LogP: 2.74

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -0.78

References

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

Source

Source(1):

• BindingDB Database