3-(3-Amino-1H-indazol-4-ylethynyl)-N-[3-(4-methyl-piperazin-1-ylmethyl)-5-trifluoromethyl-phenyl]-benzamide

ID: ALA4780226

Chembl Id: CHEMBL4780226

PubChem CID: 155386684

Max Phase: Preclinical

Molecular Formula: C29H27F3N6O

Molecular Weight: 532.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C29H27F3N6O/c1-37-10-12-38(13-11-37)18-20-15-23(29(30,31)32)17-24(16-20)34-28(39)22-6-2-4-19(14-22)8-9-21-5-3-7-25-26(21)27(33)36-35-25/h2-7,14-17H,10-13,18H2,1H3,(H,34,39)(H3,33,35,36)

Standard InChI Key:  QEWJRTUCCOIWLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780226

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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: 532.57

Molecular Weight (Monoisotopic): 532.2198

AlogP: 4.56

#Rotatable Bonds: 4

Polar Surface Area: 90.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.65

CX LogP: 4.94

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -1.61

References

1. El-Damasy AK,Jin H,Seo SH,Bang EK,Keum G.  (2020)  Design, synthesis, and biological evaluations of novel 3-amino-4-ethynyl indazole derivatives as Bcr-Abl kinase inhibitors with potent cellular antileukemic activity.,  207  [PMID:32961435] [10.1016/j.ejmech.2020.112710]

Source

Source(1):

• Scientific Literature