N-(5-(2-(cyclopropylamino)-1-hydroxyethyl)-2-hydroxyphenyl)methanesulfonamide Hydrochloride

ID: ALA3275152

Chembl Id: CHEMBL3275152

Cas Number: 58497-87-3

PubChem CID: 3041772

Max Phase: Preclinical

Molecular Formula: C12H19ClN2O4S

Molecular Weight: 286.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1cc(C(O)CNC2CC2)ccc1O.Cl

Standard InChI:  InChI=1S/C12H18N2O4S.ClH/c1-19(17,18)14-10-6-8(2-5-11(10)15)12(16)7-13-9-3-4-9;/h2,5-6,9,12-16H,3-4,7H2,1H3;1H

Standard InChI Key:  GFRFAMUHJBIMGI-UHFFFAOYSA-N

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: 286.35

Molecular Weight (Monoisotopic): 286.0987

AlogP: 0.55

#Rotatable Bonds: 6

Polar Surface Area: 98.66

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.85

CX Basic pKa: 9.22

CX LogP: -1.11

CX LogD: -1.40

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -0.65

References

1. Temple DL, Comer WT, Ferguson HC, Allen LE..  (1976)  Adrenergic sulfonanilides. 4. Centrally active beta-adrenergic agonists.,  19  (5): [PMID:5607] [10.1021/jm00227a010]

2. Temple DL, Comer WT, Ferguson HC, Allen LE..  (1976)  Adrenergic sulfonanilides. 4. Centrally active beta-adrenergic agonists.,  19  (5): [PMID:5607] [10.1021/jm00227a010]

3. Temple DL, Comer WT, Ferguson HC, Allen LE..  (1976)  Adrenergic sulfonanilides. 4. Centrally active beta-adrenergic agonists.,  19  (5): [PMID:5607] [10.1021/jm00227a010]

4. Temple DL, Comer WT, Ferguson HC, Allen LE..  (1976)  Adrenergic sulfonanilides. 4. Centrally active beta-adrenergic agonists.,  19  (5): [PMID:5607] [10.1021/jm00227a010]

Source

Source(1):

• Scientific Literature