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ID: ALA4218679
Max Phase: Preclinical
Molecular Formula: C9H11NOS2
Molecular Weight: 213.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1SC(c2ccsc2)=N[C@H]1CO
Standard InChI: InChI=1S/C9H11NOS2/c1-6-8(4-11)10-9(13-6)7-2-3-12-5-7/h2-3,5-6,8,11H,4H2,1H3/t6-,8-/m0/s1
Standard InChI Key: BRJSCQKEFXGXKH-XPUUQOCRSA-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: 213.33 | Molecular Weight (Monoisotopic): 213.0282 | AlogP: 1.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.40 | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.81 | Np Likeness Score: -0.10 |
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] |
