ID: ALA3691985

Max Phase: Preclinical

Molecular Formula: C29H32F3N5O4

Molecular Weight: 571.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C3)ccc2F)c(F)c1

Standard InChI:  InChI=1S/C29H32F3N5O4/c1-4-41-14-16-10-20(31)25(21(32)11-16)27-19(30)5-6-23(35-27)28(38)36-24-13-34-8-7-18(24)17-9-15(2)26(22(33)12-17)37-29(39)40-3/h5-8,10-11,13,15,17,22,26H,4,9,12,14,33H2,1-3H3,(H,36,38)(H,37,39)/t15-,17+,22+,26-/m0/s1

Standard InChI Key:  CNQCLTYXKCWIMW-LSNNDDBDSA-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: 571.60

Molecular Weight (Monoisotopic): 571.2406

AlogP: 4.92

#Rotatable Bonds: 8

Polar Surface Area: 128.46

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.64

CX Basic pKa: 9.29

CX LogP: 3.95

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: -0.67

References

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

Source

Source(1):

• BindingDB Database