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

ID: ALA4795268

Chembl Id: CHEMBL4795268

PubChem CID: 155386687

Max Phase: Preclinical

Molecular Formula: C28H25F3N6O

Molecular Weight: 518.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(C(=O)Nc3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C28H25F3N6O/c1-36-12-14-37(15-13-36)24-11-10-20(17-22(24)28(29,30)31)27(38)33-21-6-2-4-18(16-21)8-9-19-5-3-7-23-25(19)26(32)35-34-23/h2-7,10-11,16-17H,12-15H2,1H3,(H,33,38)(H3,32,34,35)

Standard InChI Key:  PMKFHRVILXSTGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4795268

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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: 518.54

Molecular Weight (Monoisotopic): 518.2042

AlogP: 4.57

#Rotatable Bonds: 3

Polar Surface Area: 90.28

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: 7.45

CX LogP: 5.11

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.52

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