ID: ALA26746

Max Phase: Preclinical

Molecular Formula: C11H17NO2S

Molecular Weight: 227.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCN)cc(SC)c1OC

Standard InChI:  InChI=1S/C11H17NO2S/c1-13-9-6-8(4-5-12)7-10(15-3)11(9)14-2/h6-7H,4-5,12H2,1-3H3

Standard InChI Key:  MASUNTXHOBXSNG-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: 227.33

Molecular Weight (Monoisotopic): 227.0980

AlogP: 1.93

#Rotatable Bonds: 5

Polar Surface Area: 44.48

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.78

CX LogP: 1.70

CX LogD: -0.60

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: 0.31

References

1. Jacob P, Shulgin AT..  (1981)  Sulfur analogues of psychotomimetic agents. Monothio analogues of mescaline and isomescaline.,  24  (11): [PMID:7310812] [10.1021/jm00143a017]

2. Clare BW..  (1998)  The frontier orbital phase angles: novel QSAR descriptors for benzene derivatives, applied to phenylalkylamine hallucinogens.,  41  (20): [PMID:9748359] [10.1021/jm980144c]

3. Clare BW..  (1990)  Structure-activity correlations for psychotomimetics. 1. Phenylalkylamines: electronic, volume, and hydrophobicity parameters.,  33  (2): [PMID:2299636] [10.1021/jm00164a036]

4. Jacob P, Shulgin AT..  (1984)  Sulfur analogues of psychotomimetic agents. 3. Ethyl homologues of mescaline and their monothio analogues.,  27  (7): [PMID:6737431] [10.1021/jm00373a013]

Source

Source(1):

• Scientific Literature