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

ID: ALA4785690

Chembl Id: CHEMBL4785690

PubChem CID: 155386705

Max Phase: Preclinical

Molecular Formula: C23H15F3N4O

Molecular Weight: 420.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c12

Standard InChI:  InChI=1S/C23H15F3N4O/c24-23(25,26)17-7-3-8-18(13-17)28-22(31)16-6-1-4-14(12-16)10-11-15-5-2-9-19-20(15)21(27)30-29-19/h1-9,12-13H,(H,28,31)(H3,27,29,30)

Standard InChI Key:  OKFQCGQMFZAGPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785690

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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: 420.39

Molecular Weight (Monoisotopic): 420.1198

AlogP: 4.82

#Rotatable Bonds: 2

Polar Surface Area: 83.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.54

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.53

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