ID: ALA2261353

Max Phase: Preclinical

Molecular Formula: C15H21N3O3S

Molecular Weight: 323.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1NS(C)(=O)=O)CCCC2C1=NCCN1

Standard InChI:  InChI=1S/C15H21N3O3S/c1-21-13-7-6-10-11(14(13)18-22(2,19)20)4-3-5-12(10)15-16-8-9-17-15/h6-7,12,18H,3-5,8-9H2,1-2H3,(H,16,17)

Standard InChI Key:  FFEGDIRNHJDART-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

Properties

Molecular Weight: 323.42

Molecular Weight (Monoisotopic): 323.1304

AlogP: 1.49

#Rotatable Bonds: 4

Polar Surface Area: 79.79

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.11

CX Basic pKa: 10.18

CX LogP: 0.13

CX LogD: -0.57

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.19

References

1. Carroll WA, Altenbach RJ, Buckner SA, Brioni JD, Brune ME, Kolasa T, Meyer MD, Sullivan JP.  (2004)  In Vitro and In Vivo Characterization of Alpha-1A Selective Agonists and Their Utility for Stress Incontience,  13  (3): [10.1007/s00044-004-0020-z]

Source

Source(1):

• Scientific Literature