SID14736141

ID: ALA1368778

Chembl Id: CHEMBL1368778

PubChem CID: 1299052

Max Phase: Preclinical

Molecular Formula: C20H16N4OS2

Molecular Weight: 392.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CC1

Standard InChI:  InChI=1S/C20H16N4OS2/c25-20(21-12-5-6-12)22-13-7-8-14-15(11-13)24-19(17-4-2-10-27-17)18(23-14)16-3-1-9-26-16/h1-4,7-12H,5-6H2,(H2,21,22,25)

Standard InChI Key:  DASNNXHOFVVNBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1368778

   N-cyclopropyl-N'-(2,3-di-2-thienyl-6-quinoxalinyl)urea

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: 392.51

Molecular Weight (Monoisotopic): 392.0766

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.23

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays