ID: ALA2261350

Max Phase: Preclinical

Molecular Formula: C19H21N3O3S

Molecular Weight: 371.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1c(O)ccc2c1CCCC2C1=NCCN1)c1ccccc1

Standard InChI:  InChI=1S/C19H21N3O3S/c23-17-10-9-14-15(7-4-8-16(14)19-20-11-12-21-19)18(17)22-26(24,25)13-5-2-1-3-6-13/h1-3,5-6,9-10,16,22-23H,4,7-8,11-12H2,(H,20,21)

Standard InChI Key:  OISWPUOQBBLOJT-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: 371.46

Molecular Weight (Monoisotopic): 371.1304

AlogP: 2.61

#Rotatable Bonds: 4

Polar Surface Area: 90.79

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.10

CX Basic pKa: 10.18

CX LogP: 2.79

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.31

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