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

ID: ALA4794093

Chembl Id: CHEMBL4794093

PubChem CID: 155386677

Max Phase: Preclinical

Molecular Formula: C27H19F3N6O

Molecular Weight: 500.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)cn1

Standard InChI:  InChI=1S/C27H19F3N6O/c1-16-14-36(15-32-16)22-12-20(27(28,29)30)11-21(13-22)33-26(37)19-6-2-4-17(10-19)8-9-18-5-3-7-23-24(18)25(31)35-34-23/h2-7,10-15H,1H3,(H,33,37)(H3,31,34,35)

Standard InChI Key:  ULSOOODMFMCIIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794093

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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: 500.48

Molecular Weight (Monoisotopic): 500.1572

AlogP: 5.31

#Rotatable Bonds: 3

Polar Surface Area: 101.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.91

CX LogP: 5.05

CX LogD: 5.03

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.62

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