ID: ALA2261355

Max Phase: Preclinical

Molecular Formula: C15H19N3O2S

Molecular Weight: 305.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1

Standard InChI:  InChI=1S/C15H19N3O2S/c1-2-21(19,20)18-14-8-4-5-11-12(14)6-3-7-13(11)15-9-16-10-17-15/h4-5,8-10,13,18H,2-3,6-7H2,1H3,(H,16,17)/t13-/m1/s1

Standard InChI Key:  DWUSTUPZNLOYSI-CYBMUJFWSA-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: 305.40

Molecular Weight (Monoisotopic): 305.1198

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.38

CX Basic pKa: 6.54

CX LogP: 1.74

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.84

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