ID: ALA2261354

Max Phase: Preclinical

Molecular Formula: C15H21N3O3S

Molecular Weight: 323.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1c(O)ccc2c1CCCC2C1=NCCN1)S(C)(=O)=O

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

Standard InChI Key:  IQEFAMIOKAKDBC-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: 1.21

#Rotatable Bonds: 3

Polar Surface Area: 82.00

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.10

CX Basic pKa: 10.31

CX LogP: 0.69

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.02

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