5,6-bis(phenylthio)-2-(pyridin-4-yl)-1Hbenzo[d]imidazole-4,7-dione

ID: ALA4227020

Chembl Id: CHEMBL4227020

PubChem CID: 145968363

Max Phase: Preclinical

Molecular Formula: C24H15N3O2S2

Molecular Weight: 441.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2[nH]c(-c3ccncc3)nc21

Standard InChI:  InChI=1S/C24H15N3O2S2/c28-20-18-19(27-24(26-18)15-11-13-25-14-12-15)21(29)23(31-17-9-5-2-6-10-17)22(20)30-16-7-3-1-4-8-16/h1-14H,(H,26,27)

Standard InChI Key:  YNYXAUDOILNQIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227020

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.54

Molecular Weight (Monoisotopic): 441.0606

AlogP: 5.65

#Rotatable Bonds: 5

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.54

CX Basic pKa: 4.13

CX LogP: 4.01

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.62

References

1. Jung E, Lee JY, Kim HJ, Ryu CK, Lee KI, Kim M, Lee CK, Go YY..  (2018)  Identification of quinone analogues as potential inhibitors of picornavirus 3C protease in vitro.,  28  (14): [PMID:29866517] [10.1016/j.bmcl.2018.05.046]

Source

Source(1):

• Scientific Literature