ID: ALA26746
Chembl Id: CHEMBL26746
Cas Number: 78335-85-0
PubChem CID: 44276881
Max Phase: Preclinical
Molecular Formula: C11H17NO2S
Molecular Weight: 227.33
Molecule Type: Small molecule
Associated Items:
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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