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

ID: ALA4787783

Chembl Id: CHEMBL4787783

PubChem CID: 155386695

Max Phase: Preclinical

Molecular Formula: C24H17F3N4O

Molecular Weight: 434.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2cccc(C#Cc3cccc4[nH]nc(N)c34)c2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C24H17F3N4O/c1-14-8-10-17(13-19(14)24(25,26)27)23(32)29-18-6-2-4-15(12-18)9-11-16-5-3-7-20-21(16)22(28)31-30-20/h2-8,10,12-13H,1H3,(H,29,32)(H3,28,30,31)

Standard InChI Key:  SWXHXBQROFJLND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787783

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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: 434.42

Molecular Weight (Monoisotopic): 434.1354

AlogP: 5.12

#Rotatable Bonds: 2

Polar Surface Area: 83.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.54

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.51

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