ID: ALA1958097
Chembl Id: CHEMBL1958097
PubChem CID: 17388315
Max Phase: Preclinical
Molecular Formula: C10H13NOS2
Molecular Weight: 227.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=S)S/C1=C\C1CCCCC1
Standard InChI: InChI=1S/C10H13NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12,13)/b8-6-
Standard InChI Key: PGPHWBVUHGCFRZ-VURMDHGXSA-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 |
|---|
| Molecular Weight: 227.35 | Molecular Weight (Monoisotopic): 227.0439 | AlogP: 2.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.10 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.95 | CX Basic pKa: ┄ | CX LogP: 3.12 | CX LogD: 1.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.55 | Np Likeness Score: -0.78 |
| 1. Mendgen T, Steuer C, Klein CD.. (2012) Privileged scaffolds or promiscuous binders: a comparative study on rhodanines and related heterocycles in medicinal chemistry., 55 (2): [PMID:22077389] [10.1021/jm201243p] |
| 2. (2011) Low molecular weight MYC-MAX inhibitors, |
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