ID: ALA4519289

Max Phase: Preclinical

Molecular Formula: C29H27F3N6O

Molecular Weight: 532.57

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ncc2cccnn12

Standard InChI:  InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-27-33-18-25-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)

Standard InChI Key:  BDYLEBGFLHZROV-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: 532.57

Molecular Weight (Monoisotopic): 532.2198

AlogP: 4.46

#Rotatable Bonds: 4

Polar Surface Area: 65.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.62

CX LogP: 5.08

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.72

References

1. Liu X, Wang B, Chen C, Jiang Z, Hu C, Wu H, Zhang Y, Liu X, Wang W, Wang J, Hu Z, Wang A, Huang T, Liu Q, Wang W, Wang L, Wang W, Ren T, Li L, Xia R, Ge J, Liu Q, Liu J..  (2018)  Discovery of (E)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)propanamide (CHMFL-ABL-121) as a highly potent ABL kinase inhibitor capable of overcoming a variety of ABL mutants including T315I for chronic myeloid leukemia.,  160  [PMID:30317026] [10.1016/j.ejmech.2018.10.007]

Source

Source(1):

• Scientific Literature