1,6-bis(4-isopropoxyphenyl)-5-methyl-1H-benzo[d][1,2,3]triazole

ID: ALA4854274

Chembl Id: CHEMBL4854274

PubChem CID: 134179259

Max Phase: Preclinical

Molecular Formula: C25H27N3O2

Molecular Weight: 401.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2nnn(-c3ccc(OC(C)C)cc3)c2cc1-c1ccc(OC(C)C)cc1

Standard InChI:  InChI=1S/C25H27N3O2/c1-16(2)29-21-10-6-19(7-11-21)23-15-25-24(14-18(23)5)26-27-28(25)20-8-12-22(13-9-20)30-17(3)4/h6-17H,1-5H3

Standard InChI Key:  IJAGCCFYWICABV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4854274

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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: 401.51

Molecular Weight (Monoisotopic): 401.2103

AlogP: 5.97

#Rotatable Bonds: 6

Polar Surface Area: 49.17

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.68

CX LogP: 6.47

CX LogD: 6.47

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.15

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