N-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]-4-piperidin-1-ylbenzamide

ID: ALA3718863

Chembl Id: CHEMBL3718863

PubChem CID: 58965409

Max Phase: Preclinical

Molecular Formula: C24H29N3O2

Molecular Weight: 391.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNC(=O)c1ccc(N2CCCCC2)cc1)Nc1cccc2c1CCCC2

Standard InChI:  InChI=1S/C24H29N3O2/c28-23(26-22-10-6-8-18-7-2-3-9-21(18)22)17-25-24(29)19-11-13-20(14-12-19)27-15-4-1-5-16-27/h6,8,10-14H,1-5,7,9,15-17H2,(H,25,29)(H,26,28)

Standard InChI Key:  WLXYYEKNNARIQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718863

   N-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]-4-piperidin-1-ylbenzamide

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: 391.52

Molecular Weight (Monoisotopic): 391.2260

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa: 4.06

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -1.55

References

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

Source

Source(1):

• Patent Bioactivity Data