ID: ALA2261351

Max Phase: Preclinical

Molecular Formula: C15H19N3O3

Molecular Weight: 289.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H19N3O3/c1-21-15(20)18-13-10-3-2-4-11(14-16-7-8-17-14)9(10)5-6-12(13)19/h5-6,11,19H,2-4,7-8H2,1H3,(H,16,17)(H,18,20)

Standard InChI Key:  SKIFWSIWIPBYDH-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: 289.34

Molecular Weight (Monoisotopic): 289.1426

AlogP: 1.99

#Rotatable Bonds: 2

Polar Surface Area: 82.95

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.60

CX Basic pKa: 10.27

CX LogP: 1.35

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: 0.24

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