(1-(4-methoxyphenyl)-1H-benzo[d]imidazol-5-yl)(piperidin-1-yl)methanone

ID: ALA3103040

Chembl Id: CHEMBL3103040

Cas Number: 452077-89-3

PubChem CID: 3474778

Max Phase: Preclinical

Molecular Formula: C20H21N3O2

Molecular Weight: 335.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1

Standard InChI:  InChI=1S/C20H21N3O2/c1-25-17-8-6-16(7-9-17)23-14-21-18-13-15(5-10-19(18)23)20(24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3

Standard InChI Key:  FUCWZIFGSAFUAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3103040

   [1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone

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: 335.41

Molecular Weight (Monoisotopic): 335.1634

AlogP: 3.66

#Rotatable Bonds: 3

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.07

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.57

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