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

ID: ALA4776468

Chembl Id: CHEMBL4776468

PubChem CID: 155386698

Max Phase: Preclinical

Molecular Formula: C28H24F3N5O2

Molecular Weight: 519.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c3)c12

Standard InChI:  InChI=1S/C28H24F3N5O2/c29-28(30,31)23-16-22(10-9-21(23)17-36-11-13-38-14-12-36)33-27(37)20-5-1-3-18(15-20)7-8-19-4-2-6-24-25(19)26(32)35-34-24/h1-6,9-10,15-16H,11-14,17H2,(H,33,37)(H3,32,34,35)

Standard InChI Key:  GJNWPXMEFQRJIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776468

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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: 519.53

Molecular Weight (Monoisotopic): 519.1882

AlogP: 4.65

#Rotatable Bonds: 4

Polar Surface Area: 96.27

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: 5.56

CX LogP: 4.88

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.65

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