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

ID: ALA5288421

Chembl Id: CHEMBL5288421

Max Phase: Preclinical

Molecular Formula: C26H26F3N5O2

Molecular Weight: 497.52

Names and Identifiers

Canonical SMILES:  O=C(NCCn1cnc2cc(-c3noc(CCC4CCCC4)n3)ccc21)c1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C26H26F3N5O2/c27-26(28,29)20-8-4-3-7-19(20)25(35)30-13-14-34-16-31-21-15-18(10-11-22(21)34)24-32-23(36-33-24)12-9-17-5-1-2-6-17/h3-4,7-8,10-11,15-17H,1-2,5-6,9,12-14H2,(H,30,35)

Standard InChI Key:  WGRCPFODCARTRQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288421

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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: 497.52

Molecular Weight (Monoisotopic): 497.2039

AlogP: 5.66

#Rotatable Bonds: 8

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.30

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.92

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