1,6-bis(4-isopropoxyphenyl)-5-methyl-1H-benzo[d]imidazole

ID: ALA4871373

Chembl Id: CHEMBL4871373

PubChem CID: 134179631

Max Phase: Preclinical

Molecular Formula: C26H28N2O2

Molecular Weight: 400.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2ncn(-c3ccc(OC(C)C)cc3)c2cc1-c1ccc(OC(C)C)cc1

Standard InChI:  InChI=1S/C26H28N2O2/c1-17(2)29-22-10-6-20(7-11-22)24-15-26-25(14-19(24)5)27-16-28(26)21-8-12-23(13-9-21)30-18(3)4/h6-18H,1-5H3

Standard InChI Key:  XOENKEVKXQUPAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4871373

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.52

Molecular Weight (Monoisotopic): 400.2151

AlogP: 6.58

#Rotatable Bonds: 6

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.37

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.93

References

1. Plewe MB, Gantla VR, Sokolova NV, Shin YJ, Naik S, Brown ER, Fetsko A, Zhang L, Kalveram B, Freiberg AN, Henkel G, McCormack K..  (2021)  Discovery of a novel highly potent broad-spectrum heterocyclic chemical series of arenavirus cell entry inhibitors.,  41  [PMID:33965007] [10.1016/j.bmcl.2021.127983]

Source

Source(1):

• Scientific Literature