SID17410748

ID: ALA3213811

Chembl Id: CHEMBL3213811

PubChem CID: 135501742

Max Phase: Preclinical

Molecular Formula: C14H14N2O3

Molecular Weight: 258.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N/N=C/c2c(O)cc(C)oc2=O)cc1

Standard InChI:  InChI=1S/C14H14N2O3/c1-9-3-5-11(6-4-9)16-15-8-12-13(17)7-10(2)19-14(12)18/h3-8,16-17H,1-2H3/b15-8+

Standard InChI Key:  FJUQGJTYCQSRPV-OVCLIPMQSA-N

Alternative Forms

1. Parent:

   

   ALA3213811

   ---

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: 258.28

Molecular Weight (Monoisotopic): 258.1004

AlogP: 2.41

#Rotatable Bonds: 3

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.36

CX Basic pKa: 3.31

CX LogP: 2.61

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -0.74

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays