3-Bromo-N-(2-(5-(5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl)-1H-benzo[d]imidazole-1-yl)ethyl)benzamide

ID: ALA5271014

Chembl Id: CHEMBL5271014

Max Phase: Preclinical

Molecular Formula: C25H26BrN5O2

Molecular Weight: 508.42

Names and Identifiers

Canonical SMILES:  O=C(NCCn1cnc2cc(-c3noc(CCC4CCCC4)n3)ccc21)c1cccc(Br)c1

Standard InChI:  InChI=1S/C25H26BrN5O2/c26-20-7-3-6-19(14-20)25(32)27-12-13-31-16-28-21-15-18(9-10-22(21)31)24-29-23(33-30-24)11-8-17-4-1-2-5-17/h3,6-7,9-10,14-17H,1-2,4-5,8,11-13H2,(H,27,32)

Standard InChI Key:  KFXSJQMQTTVJFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271014

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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: 508.42

Molecular Weight (Monoisotopic): 507.1270

AlogP: 5.40

#Rotatable Bonds: 8

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.30

CX LogP: 5.64

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.96

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