ID: ALA2112856

Max Phase: Preclinical

Molecular Formula: C15H21NO2S

Molecular Weight: 279.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(SC)c2c1C[C@H]1[C@@H](C2)OCCN1C

Standard InChI:  InChI=1S/C15H21NO2S/c1-16-6-7-18-14-9-11-10(8-12(14)16)13(17-2)4-5-15(11)19-3/h4-5,12,14H,6-9H2,1-3H3/t12-,14+/m0/s1

Standard InChI Key:  SLMAGYSTRWJTMF-GXTWGEPZSA-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: 279.41

Molecular Weight (Monoisotopic): 279.1293

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.56

CX LogP: 2.61

CX LogD: 2.56

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: 0.32

References

1. Nozulak J, Vigouret JM, Jaton AL, Hofmann A, Dravid AR, Weber HP, Kalkman HO, Walkinshaw MD..  (1992)  Centrally acting alpha 1-adrenoceptor agonists based on hexahydronaphth[2,3-b]-1,4-oxazines and octahydrobenzo[g]quinolines.,  35  (3): [PMID:1346652] [10.1021/jm00081a008]

2. Nozulak J, Vigouret JM, Jaton AL, Hofmann A, Dravid AR, Weber HP, Kalkman HO, Walkinshaw MD..  (1992)  Centrally acting alpha 1-adrenoceptor agonists based on hexahydronaphth[2,3-b]-1,4-oxazines and octahydrobenzo[g]quinolines.,  35  (3): [PMID:1346652] [10.1021/jm00081a008]

Source

Source(1):

• Scientific Literature