3-(3-Amino-1H-indazol-4-ylethynyl)-N-(3,5-bis-trifluoromethyl-phenyl)-benzamide

ID: ALA4794158

Chembl Id: CHEMBL4794158

PubChem CID: 155386680

Max Phase: Preclinical

Molecular Formula: C24H14F6N4O

Molecular Weight: 488.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)c12

Standard InChI:  InChI=1S/C24H14F6N4O/c25-23(26,27)16-10-17(24(28,29)30)12-18(11-16)32-22(35)15-5-1-3-13(9-15)7-8-14-4-2-6-19-20(14)21(31)34-33-19/h1-6,9-12H,(H,32,35)(H3,31,33,34)

Standard InChI Key:  SCLMNCGKQRDXNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794158

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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: 488.39

Molecular Weight (Monoisotopic): 488.1072

AlogP: 5.83

#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: 6.03

CX LogD: 6.03

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -1.29

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