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

ID: ALA4874472

Chembl Id: CHEMBL4874472

PubChem CID: 146659129

Max Phase: Preclinical

Molecular Formula: C26H25N3O2

Molecular Weight: 411.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(-c2cn3c(-c4ccc(OC(C)C)cc4)cnc3cc2C#N)cc1

Standard InChI:  InChI=1S/C26H25N3O2/c1-17(2)30-22-9-5-19(6-10-22)24-16-29-25(15-28-26(29)13-21(24)14-27)20-7-11-23(12-8-20)31-18(3)4/h5-13,15-18H,1-4H3

Standard InChI Key:  IQYKBLJKDWXZIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4874472

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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: 411.51

Molecular Weight (Monoisotopic): 411.1947

AlogP: 6.11

#Rotatable Bonds: 6

Polar Surface Area: 59.55

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: 5.06

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -0.95

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