N-(2-(5-(5-(2-Cyclopentylethyl)-1,2,4-oxadiazol-3-yl)-1H-benzo[d]imidazole-1-yl)ethyl)-2-methoxybenzamide

ID: ALA5284105

Chembl Id: CHEMBL5284105

Max Phase: Preclinical

Molecular Formula: C26H29N5O3

Molecular Weight: 459.55

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)NCCn1cnc2cc(-c3noc(CCC4CCCC4)n3)ccc21

Standard InChI:  InChI=1S/C26H29N5O3/c1-33-23-9-5-4-8-20(23)26(32)27-14-15-31-17-28-21-16-19(11-12-22(21)31)25-29-24(34-30-25)13-10-18-6-2-3-7-18/h4-5,8-9,11-12,16-18H,2-3,6-7,10,13-15H2,1H3,(H,27,32)

Standard InChI Key:  VXKKWIGKGDOLNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284105

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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: 459.55

Molecular Weight (Monoisotopic): 459.2270

AlogP: 4.65

#Rotatable Bonds: 9

Polar Surface Area: 95.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.30

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.82

References

1. Qiu J, Zou Y, Li S, Yang L, Qiu Z, Kong F, Gu X..  (2022)  Discovery of benzimidazole substituted 1, 2, 4-oxadiazole compounds as novel anti-HBV agents with TLR8-agonistic activities.,  244  [PMID:36228413] [10.1016/j.ejmech.2022.114833]

Source

Source(1):

• Scientific Literature