SID26752276

ID: ALA1384172

Chembl Id: CHEMBL1384172

Cas Number: 4989-05-3

PubChem CID: 854635

Max Phase: Preclinical

Molecular Formula: C20H12N2O4

Molecular Weight: 344.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1

Standard InChI:  InChI=1S/C20H12N2O4/c1-5-13(23-9-1)17-18(14-6-2-10-24-14)22-20(16-8-4-12-26-16)19(21-17)15-7-3-11-25-15/h1-12H

Standard InChI Key:  SMCCOZVCDNTTQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1384172

   2,3,5,6-Tetrakis(furan-2-yl)pyrazine

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: 344.33

Molecular Weight (Monoisotopic): 344.0797

AlogP: 5.52

#Rotatable Bonds: 4

Polar Surface Area: 78.34

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.50

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays