ID: ALA2261349

Max Phase: Preclinical

Molecular Formula: C14H16F3N3O3S

Molecular Weight: 363.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1c(O)ccc2c1CCCC2C1=NCCN1)C(F)(F)F

Standard InChI:  InChI=1S/C14H16F3N3O3S/c15-14(16,17)24(22,23)20-12-9-2-1-3-10(13-18-6-7-19-13)8(9)4-5-11(12)21/h4-5,10,20-21H,1-3,6-7H2,(H,18,19)

Standard InChI Key:  MSFPOPRWJNALHO-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: 363.36

Molecular Weight (Monoisotopic): 363.0864

AlogP: 2.08

#Rotatable Bonds: 3

Polar Surface Area: 90.79

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.22

CX Basic pKa: 10.27

CX LogP: 2.81

CX LogD: 2.77

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: 0.06

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