SID22411056

ID: ALA1449923

Chembl Id: CHEMBL1449923

PubChem CID: 2334194

Max Phase: Preclinical

Molecular Formula: C23H24N4O5S

Molecular Weight: 468.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(CCCOC)c2nc3ccccc3nc12

Standard InChI:  InChI=1S/C23H24N4O5S/c1-3-32-23(28)19-20-22(25-18-13-8-7-12-17(18)24-20)27(14-9-15-31-2)21(19)26-33(29,30)16-10-5-4-6-11-16/h4-8,10-13,26H,3,9,14-15H2,1-2H3

Standard InChI Key:  DRACJKWGTDYKRU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1449923

   Ethyl 2-(benzenesulfonamido)-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

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: 468.54

Molecular Weight (Monoisotopic): 468.1467

AlogP: 3.60

#Rotatable Bonds: 9

Polar Surface Area: 112.41

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.37

CX Basic pKa: 1.72

CX LogP: 3.33

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.31

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3.  (2015)  Compounds and methods for treating tuberculosis infection, 

Source

Source(2):

• PubChem BioAssays
• BindingDB Database