5-(2H-Indazol-2-yl)-2-(piperidin-1-yl)-N-(p-tolyl)benzamide

ID: ALA3747749

Chembl Id: CHEMBL3747749

PubChem CID: 118561132

Max Phase: Preclinical

Molecular Formula: C26H26N4O

Molecular Weight: 410.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(-n3cc4ccccc4n3)ccc2N2CCCCC2)cc1

Standard InChI:  InChI=1S/C26H26N4O/c1-19-9-11-21(12-10-19)27-26(31)23-17-22(13-14-25(23)29-15-5-2-6-16-29)30-18-20-7-3-4-8-24(20)28-30/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3,(H,27,31)

Standard InChI Key:  ZHYKJMHQLVSRJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747749

   5-indazol-2-yl-N-(4-methylphenyl)-2-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: 410.52

Molecular Weight (Monoisotopic): 410.2107

AlogP: 5.58

#Rotatable Bonds: 4

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.20

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.79

References

1. Caraballo R, Larsson M, Nilsson SK, Ericsson M, Qian W, Nguyen Tran NP, Kindahl T, Svensson R, Saar V, Artursson P, Olivecrona G, Enquist PA, Elofsson M..  (2015)  Structure-activity relationships for lipoprotein lipase agonists that lower plasma triglycerides in vivo.,  103  [PMID:26355531] [10.1016/j.ejmech.2015.08.058]

Source

Source(1):

• Scientific Literature