N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methyl-3-(pyridin-3-ylethynyl)benzamide

ID: ALA1171523

Chembl Id: CHEMBL1171523

PubChem CID: 49797851

Max Phase: Preclinical

Molecular Formula: C29H29F3N4O

Molecular Weight: 506.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C29H29F3N4O/c1-3-35-13-15-36(16-14-35)20-25-10-11-26(18-27(25)29(30,31)32)34-28(37)24-8-6-21(2)23(17-24)9-7-22-5-4-12-33-19-22/h4-6,8,10-12,17-19H,3,13-16,20H2,1-2H3,(H,34,37)

Standard InChI Key:  NIEOGXWKNYZXLD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1171523

   N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 506.57

Molecular Weight (Monoisotopic): 506.2293

AlogP: 5.20

#Rotatable Bonds: 5

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.89

CX LogP: 5.51

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.69

References

1. Deng X, Lim SM, Zhang J, Gray NS..  (2010)  Broad spectrum alkynyl inhibitors of T315I Bcr-Abl.,  20  (14): [PMID:20541934] [10.1016/j.bmcl.2010.05.043]

Source

Source(1):

• Scientific Literature