4-((4-butylpiperazin-1-yl)methyl)-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide

ID: ALA5285752

Chembl Id: CHEMBL5285752

Max Phase: Preclinical

Molecular Formula: C27H32F3N5O

Molecular Weight: 499.58

Names and Identifiers

Canonical SMILES:  CCCCN1CCN(Cc2ccc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)cc2)CC1

Standard InChI:  InChI=1S/C27H32F3N5O/c1-3-4-9-33-10-12-34(13-11-33)18-21-5-7-22(8-6-21)26(36)32-24-14-23(27(28,29)30)15-25(16-24)35-17-20(2)31-19-35/h5-8,14-17,19H,3-4,9-13,18H2,1-2H3,(H,32,36)

Standard InChI Key:  ZOHAMXUZGJBJNY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285752

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.58

Molecular Weight (Monoisotopic): 499.2559

AlogP: 5.37

#Rotatable Bonds: 8

Polar Surface Area: 53.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.41

CX LogP: 4.95

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.74

References

1. Wang X, Xu Z, Feng J, Pan G, He X, Lv M, Chen H, Jiang W, Ji J, Yang M..  (2023)  Synthesis and biological evaluation of novel aromatic amide derivatives as potential BCR-ABL inhibitors.,  81  [PMID:36681201] [10.1016/j.bmcl.2023.129144]

Source

Source(1):

• Scientific Literature