1-(4-((2-(4-chlorobenzyl)-5-methyl-1H-benzo[d]imidazol-1-yl)methyl)piperidin-1-yl)propan-1-one

ID: ALA5205988

Chembl Id: CHEMBL5205988

PubChem CID: 168296227

Max Phase: Preclinical

Molecular Formula: C24H28ClN3O

Molecular Weight: 409.96

Names and Identifiers

Canonical SMILES:  CCC(=O)N1CCC(Cn2c(Cc3ccc(Cl)cc3)nc3cc(C)ccc32)CC1

Standard InChI:  InChI=1S/C24H28ClN3O/c1-3-24(29)27-12-10-19(11-13-27)16-28-22-9-4-17(2)14-21(22)26-23(28)15-18-5-7-20(25)8-6-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3

Standard InChI Key:  KNFOCBIYILAWQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205988

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 409.96

Molecular Weight (Monoisotopic): 409.1921

AlogP: 5.24

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.91

CX LogP: 4.97

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.70

References

1. Bae J, Kang KM, Kim YC..  (2022)  Discovery of 5-methyl-1H-benzo[d]imidazole derivatives as novel P2X3 Receptor antagonists.,  72  [PMID:35644300] [10.1016/j.bmcl.2022.128820]

Source

Source(1):

• Scientific Literature