SID24794153

ID: ALA1447397

Chembl Id: CHEMBL1447397

PubChem CID: 1213466

Max Phase: Preclinical

Molecular Formula: C19H22N4O4S2

Molecular Weight: 434.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1

Standard InChI:  InChI=1S/C19H22N4O4S2/c20-29(24,25)16-4-2-15(3-5-16)21-19(28)23-9-7-22(8-10-23)12-14-1-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2,(H,21,28)(H2,20,24,25)

Standard InChI Key:  AEKDHPBYUMXAPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1447397

   4-(1,3-benzodioxol-5-ylmethyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

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: 434.54

Molecular Weight (Monoisotopic): 434.1082

AlogP: 1.58

#Rotatable Bonds: 4

Polar Surface Area: 97.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.31

CX Basic pKa: 6.22

CX LogP: 2.02

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays