ID: ALA280797
Chembl Id: CHEMBL280797
Cas Number: 3937-16-4
PubChem CID: 414332
Max Phase: Preclinical
Molecular Formula: C11H17NO3
Molecular Weight: 211.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCN)c(OC)c1OC
Standard InChI: InChI=1S/C11H17NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6-7,12H2,1-3H3
Standard InChI Key: PVLFQRLVSMMSQK-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 211.26 | Molecular Weight (Monoisotopic): 211.1208 | AlogP: 1.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.71 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.72 | CX LogP: 0.91 | CX LogD: -1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: 0.33 |
| 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.. (1990) Structure-activity correlations for psychotomimetics. 1. Phenylalkylamines: electronic, volume, and hydrophobicity parameters., 33 (2): [PMID:2299636] [10.1021/jm00164a036] |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library, [10.6019/CHEMBL4513160] |
| 4. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
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