1-Methyl-2-phenylsulfanyl-ethyl-ammonium[(+/-)-MEPAES]

ID: ALA1159896

Chembl Id: CHEMBL1159896

Cas Number: 2014-77-9

PubChem CID: 150957

Max Phase: Preclinical

Molecular Formula: C9H13NS

Molecular Weight: 167.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(N)CSc1ccccc1

Standard InChI:  InChI=1S/C9H13NS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

Standard InChI Key:  YAUHFKDKQAMMJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1159896

   1-(Phenylthio)-2-aminopropane

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: 167.28

Molecular Weight (Monoisotopic): 167.0769

AlogP: 2.13

#Rotatable Bonds: 3

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.74

CX LogP: 1.96

CX LogD: -0.30

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.70

Np Likeness Score: -0.74

References

1. Padgette SR, Herman HH, Han JH, Pollock SH, May SW..  (1984)  Antihypertensive activities of phenyl aminoethyl sulfides, a class of synthetic substrates for dopamine beta-hydroxylase.,  27  (10): [PMID:6481771] [10.1021/jm00376a024]

2. Provensi G, Costa A, Rani B, Becagli MV, Vaiano F, Passani MB, Tanini D, Capperucci A, Carradori S, Petzer JP, Petzer A, Vullo D, Costantino G, Blandina P, Angeli A, Supuran CT..  (2022)  New β-arylchalcogeno amines with procognitive properties targeting Carbonic Anhydrases and Monoamine Oxidases.,  244  [PMID:36244185] [10.1016/j.ejmech.2022.114828]

Source

Source(1):

• Scientific Literature