[2-Hydroxy-2-(4-methanesulfonylamino-phenyl)-ethyl]-isopropyl-ammonium

ID: ALA252310

Chembl Id: CHEMBL252310

Cas Number: 30236-31-8

PubChem CID: 6101895

Max Phase: Preclinical

Molecular Formula: C12H20N2O3S

Molecular Weight: 272.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/t12-/m0/s1

Standard InChI Key:  ZBMZVLHSJCTVON-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA252310

   (-)-Sotalol

Molecule Features

Natural Product: Yes

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: 272.37

Molecular Weight (Monoisotopic): 272.1195

AlogP: 1.09

#Rotatable Bonds: 6

Polar Surface Area: 78.43

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.07

CX Basic pKa: 9.43

CX LogP: -0.40

CX LogD: -2.12

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -0.90

References

1. Linschoten MR, Bultsma T, IJzerman AP, Timmerman H..  (1986)  Mapping the turkey erythrocyte beta receptor: a distance geometry approach.,  29  (2): [PMID:3005570] [10.1021/jm00152a017]

2. Moda TL, Montanari CA, Andricopulo AD..  (2007)  Hologram QSAR model for the prediction of human oral bioavailability.,  15  (24): [PMID:17870541] [10.1016/j.bmc.2007.08.060]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays