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ID: ALA4206418
Max Phase: Preclinical
Molecular Formula: C11H13NOS
Molecular Weight: 207.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1SC(c2ccccc2)=N[C@H]1CO
Standard InChI: InChI=1S/C11H13NOS/c1-8-10(7-13)12-11(14-8)9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3/t8-,10-/m0/s1
Standard InChI Key: YNQFPPQZWZBEHD-WPRPVWTQSA-N
Associated Targets(Human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 207.30 | Molecular Weight (Monoisotopic): 207.0718 | AlogP: 1.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.00 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.80 | Np Likeness Score: 0.84 |
References
| 1. Lin Z, Smith MD, Concepcion GP, Haygood MG, Olivera BM, Light A, Schmidt EW.. (2017) Modulating the Serotonin Receptor Spectrum of Pulicatin Natural Products., 80 (8): [PMID:28745513] [10.1021/acs.jnatprod.7b00317] |
