3-((1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide

ID: ALA1170139

Chembl Id: CHEMBL1170139

PubChem CID: 49797901

Max Phase: Preclinical

Molecular Formula: C31H30F3N5O

Molecular Weight: 545.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C31H30F3N5O/c1-3-38-12-14-39(15-13-38)20-26-8-9-27(18-28(26)31(32,33)34)37-30(40)25-6-4-21(2)23(17-25)7-5-22-16-24-10-11-35-29(24)36-19-22/h4,6,8-11,16-19H,3,12-15,20H2,1-2H3,(H,35,36)(H,37,40)

Standard InChI Key:  UACUZFLIYJYCDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1170139

   N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]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: 545.61

Molecular Weight (Monoisotopic): 545.2402

AlogP: 5.68

#Rotatable Bonds: 5

Polar Surface Area: 64.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.89

CX LogP: 5.97

CX LogD: 5.36

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.51

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