3-(4-tert-butoxyphenyl)-6-(4-isopropoxyphenyl)-7-methylimidazo[1,2-a]pyridine

ID: ALA4871246

Chembl Id: CHEMBL4871246

PubChem CID: 146659124

Max Phase: Preclinical

Molecular Formula: C27H30N2O2

Molecular Weight: 414.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2ncc(-c3ccc(OC(C)(C)C)cc3)n2cc1-c1ccc(OC(C)C)cc1

Standard InChI:  InChI=1S/C27H30N2O2/c1-18(2)30-22-11-7-20(8-12-22)24-17-29-25(16-28-26(29)15-19(24)3)21-9-13-23(14-10-21)31-27(4,5)6/h7-18H,1-6H3

Standard InChI Key:  TWUXCBSMDFLDBC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4871246

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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: 414.55

Molecular Weight (Monoisotopic): 414.2307

AlogP: 6.94

#Rotatable Bonds: 5

Polar Surface Area: 35.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.06

CX LogP: 6.00

CX LogD: 5.98

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.90

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