(E)-N-(4-(morpholinomethyl)-3-(trifluoromethyl)phenyl)-3-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)propanamide

ID: ALA4476651

PubChem CID: 141763974

Max Phase: Preclinical

Molecular Formula: C29H28F3N5O2S

Molecular Weight: 567.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCSc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C29H28F3N5O2S/c30-29(31,32)25-17-22(5-4-20(25)19-37-12-14-39-15-13-37)34-28(38)10-16-40-23-7-8-24-26(35-36-27(24)18-23)9-6-21-3-1-2-11-33-21/h1-9,11,17-18H,10,12-16,19H2,(H,34,38)(H,35,36)/b9-6+

Standard InChI Key:  BKXWZGWGMMKUNW-RMKNXTFCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476651

   ---

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

Calculated Properties

Molecular Weight: 567.64

Molecular Weight (Monoisotopic): 567.1916

AlogP: 6.10

#Rotatable Bonds: 9

Polar Surface Area: 83.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.40

CX Basic pKa: 5.60

CX LogP: 5.16

CX LogD: 5.15

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.91

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