4'-ethyl-N-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-4-ylamino)ethyl]biphenyl-4-carboxamide

ID: ALA3717335

Chembl Id: CHEMBL3717335

PubChem CID: 58965345

Max Phase: Preclinical

Molecular Formula: C26H27N3O2

Molecular Weight: 413.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CNCc4ccccc43)cc2)cc1

Standard InChI:  InChI=1S/C26H27N3O2/c1-2-18-7-9-19(10-8-18)20-11-13-21(14-12-20)26(31)28-17-25(30)29-24-16-27-15-22-5-3-4-6-23(22)24/h3-14,24,27H,2,15-17H2,1H3,(H,28,31)(H,29,30)

Standard InChI Key:  ZEGLWOVBWQUGAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717335

   4-(4-ethylphenyl)-N-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-4-ylamino)ethyl]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: 413.52

Molecular Weight (Monoisotopic): 413.2103

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 8.16

CX LogP: 3.72

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -0.81

References

1.  (2007)  Tao Kinase Modulators And Method Of Use, 

Source

Source(1):

• Patent Bioactivity Data