(3,3-dimethylpiperidin-1-yl)(1-m-tolyl-1H-benzo[d]imidazol-5-yl)methanone

ID: ALA3103021

Chembl Id: CHEMBL3103021

PubChem CID: 71307871

Max Phase: Preclinical

Molecular Formula: C22H25N3O

Molecular Weight: 347.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-n2cnc3cc(C(=O)N4CCCC(C)(C)C4)ccc32)c1

Standard InChI:  InChI=1S/C22H25N3O/c1-16-6-4-7-18(12-16)25-15-23-19-13-17(8-9-20(19)25)21(26)24-11-5-10-22(2,3)14-24/h4,6-9,12-13,15H,5,10-11,14H2,1-3H3

Standard InChI Key:  LZKKTPSYBZSUGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3103021

   (3,3-Dimethylpiperidin-1-yl)-[1-(3-methylphenyl)benzimidazol-5-yl]methanone

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: 347.46

Molecular Weight (Monoisotopic): 347.1998

AlogP: 4.60

#Rotatable Bonds: 2

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.06

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.47

References

1. Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ..  (2014)  Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors.,  24  (2): [PMID:24360556] [10.1016/j.bmcl.2013.11.081]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays