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ID: ALA1723964
Max Phase: Preclinical
Molecular Formula: C17H20N2O4S2
Molecular Weight: 380.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=Cc2cccc(O)c2O)SC(=S)N1CCCN1CCOCC1
Standard InChI: InChI=1S/C17H20N2O4S2/c20-13-4-1-3-12(15(13)21)11-14-16(22)19(17(24)25-14)6-2-5-18-7-9-23-10-8-18/h1,3-4,11,20-21H,2,5-10H2
Standard InChI Key: YIFYXILBDUTHAX-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-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: 380.49 | Molecular Weight (Monoisotopic): 380.0864 | AlogP: 2.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.09 | CX Basic pKa: 6.34 | CX LogP: 2.22 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
