SID49680398

ID: ALA1460470

Chembl Id: CHEMBL1460470

PubChem CID: 16330874

Max Phase: Preclinical

Molecular Formula: C16H15ClN2O3S2

Molecular Weight: 382.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl

Standard InChI:  InChI=1S/C16H15ClN2O3S2/c17-12-6-5-10(9-15(12)24(18,21)22)16(20)19-13-7-8-23-14-4-2-1-3-11(13)14/h1-6,9,13H,7-8H2,(H,19,20)(H2,18,21,22)

Standard InChI Key:  LCOYYIYBAKWSIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1460470

   4-chloro-3-sulfamoyl-N-thiochroman-4-yl-benzamide

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: 382.89

Molecular Weight (Monoisotopic): 382.0213

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.86

CX Basic pKa: ┄

CX LogP: 2.45

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.95

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays