ID: ALA2261348

Max Phase: Preclinical

Molecular Formula: C16H23N3O3S

Molecular Weight: 337.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1

Standard InChI:  InChI=1S/C16H23N3O3S/c1-2-10-23(21,22)19-15-12-4-3-5-13(16-17-8-9-18-16)11(12)6-7-14(15)20/h6-7,13,19-20H,2-5,8-10H2,1H3,(H,17,18)

Standard InChI Key:  JFKICRWUTXILFU-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: 337.44

Molecular Weight (Monoisotopic): 337.1460

AlogP: 1.97

#Rotatable Bonds: 5

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: 8.31

CX Basic pKa: 10.27

CX LogP: 1.22

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.20

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