2-(4-(1-(4-tert-butoxyphenyl)-5-methyl-1H-benzo[d]imidazol-6-yl)phenoxy)propan-2-ol

ID: ALA4874618

Chembl Id: CHEMBL4874618

PubChem CID: 164628450

Max Phase: Preclinical

Molecular Formula: C27H30N2O3

Molecular Weight: 430.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H30N2O3/c1-18-15-24-25(16-23(18)19-7-11-22(12-8-19)32-27(5,6)30)29(17-28-24)20-9-13-21(14-10-20)31-26(2,3)4/h7-17,30H,1-6H3

Standard InChI Key:  JFMDUXOMXORZSY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4874618

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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: 430.55

Molecular Weight (Monoisotopic): 430.2256

AlogP: 6.29

#Rotatable Bonds: 5

Polar Surface Area: 56.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.46

CX Basic pKa: 5.37

CX LogP: 5.94

CX LogD: 5.93

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.70

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