ID: ALA4460782

Max Phase: Preclinical

Molecular Formula: C29H25F3N6O2

Molecular Weight: 546.55

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(=O)N(C)C)c3)n[nH]c2c1

Standard InChI:  InChI=1S/C29H25F3N6O2/c1-17-7-8-19(28(40)34-22-6-4-5-21(13-22)29(30,31)32)11-24(17)18-9-10-23-25(12-18)35-36-27(23)20-14-33-38(15-20)16-26(39)37(2)3/h4-15H,16H2,1-3H3,(H,34,40)(H,35,36)

Standard InChI Key:  RCMOSVXHNJUXAI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 546.55

Molecular Weight (Monoisotopic): 546.1991

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 95.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.32

CX Basic pKa: 1.87

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.90

References

1. Wang Q, Dai Y, Ji Y, Shi H, Guo Z, Chen D, Chen Y, Peng X, Gao Y, Wang X, Chen L, Jiang Y, Geng M, Shen J, Ai J, Xiong B..  (2019)  Discovery and optimization of a series of 3-substituted indazole derivatives as multi-target kinase inhibitors for the treatment of lung squamous cell carcinoma.,  163  [PMID:30572178] [10.1016/j.ejmech.2018.12.015]

Source

Source(1):

• Scientific Literature