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

ID: ALA4793906

Chembl Id: CHEMBL4793906

PubChem CID: 155400340

Max Phase: Preclinical

Molecular Formula: C27H22F3N5O2

Molecular Weight: 505.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12

Standard InChI:  InChI=1S/C27H22F3N5O2/c28-27(29,30)21-16-19(9-10-23(21)35-11-13-37-14-12-35)26(36)32-20-5-1-3-17(15-20)7-8-18-4-2-6-22-24(18)25(31)34-33-22/h1-6,9-10,15-16H,11-14H2,(H,32,36)(H3,31,33,34)

Standard InChI Key:  JKZZCHSVFXZBAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793906

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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: 505.50

Molecular Weight (Monoisotopic): 505.1726

AlogP: 4.65

#Rotatable Bonds: 3

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: 3.54

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

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