N-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]quinoline-3-carboxamide

ID: ALA3718595

Chembl Id: CHEMBL3718595

PubChem CID: 58965357

Max Phase: Preclinical

Molecular Formula: C22H21N3O2

Molecular Weight: 359.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNC(=O)c1cnc2ccccc2c1)Nc1cccc2c1CCCC2

Standard InChI:  InChI=1S/C22H21N3O2/c26-21(25-20-11-5-8-15-6-1-3-9-18(15)20)14-24-22(27)17-12-16-7-2-4-10-19(16)23-13-17/h2,4-5,7-8,10-13H,1,3,6,9,14H2,(H,24,27)(H,25,26)

Standard InChI Key:  AJNCYJKOMVKUER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718595

   N-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]quinoline-3-carboxamide

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: 359.43

Molecular Weight (Monoisotopic): 359.1634

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.43

CX Basic pKa: 3.02

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.57

References

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

Source

Source(1):

• Patent Bioactivity Data