3,6-bis(4-isopropoxyphenyl)-7-methoxyimidazo[1,2-a]pyridine

ID: ALA4861450

Chembl Id: CHEMBL4861450

PubChem CID: 134179276

Max Phase: Preclinical

Molecular Formula: C26H28N2O3

Molecular Weight: 416.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2ncc(-c3ccc(OC(C)C)cc3)n2cc1-c1ccc(OC(C)C)cc1

Standard InChI:  InChI=1S/C26H28N2O3/c1-17(2)30-21-10-6-19(7-11-21)23-16-28-24(15-27-26(28)14-25(23)29-5)20-8-12-22(13-9-20)31-18(3)4/h6-18H,1-5H3

Standard InChI Key:  NVXQPZAIBYFHEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4861450

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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: 416.52

Molecular Weight (Monoisotopic): 416.2100

AlogP: 6.25

#Rotatable Bonds: 7

Polar Surface Area: 44.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.82

CX LogP: 5.05

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.64

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