SID3716752

ID: ALA1487660

Chembl Id: CHEMBL1487660

PubChem CID: 2338527

Max Phase: Preclinical

Molecular Formula: C20H17N3O5S

Molecular Weight: 411.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1

Standard InChI:  InChI=1S/C20H17N3O5S/c24-29(25,23-7-11-26-12-8-23)14-5-6-15-16(13-14)22-20(18-4-2-10-28-18)19(21-15)17-3-1-9-27-17/h1-6,9-10,13H,7-8,11-12H2

Standard InChI Key:  NVCLDVCNHPRUPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1487660

   4-[2,3-Bis(furan-2-yl)quinoxalin-6-yl]sulfonylmorpholine

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: 411.44

Molecular Weight (Monoisotopic): 411.0889

AlogP: 3.17

#Rotatable Bonds: 4

Polar Surface Area: 98.67

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays