ID: ALA2253037
Max Phase: Preclinical
Molecular Formula: C12H14N2O2S2
Molecular Weight: 282.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CON1c2ccccc2C(O)C12CN=C(SC)S2
Standard InChI: InChI=1S/C12H14N2O2S2/c1-16-14-9-6-4-3-5-8(9)10(15)12(14)7-13-11(17-2)18-12/h3-6,10,15H,7H2,1-2H3
Standard InChI Key: GXHXCHAETADHEX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 282.39 | Molecular Weight (Monoisotopic): 282.0497 | AlogP: 2.26 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.03 | CX Basic pKa: 2.88 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: 0.25 |
| 1. Pedras MS, Sarma-Mamillapalle VK.. (2012) The cruciferous phytoalexins rapalexin A, brussalexin A and erucalexin: chemistry and metabolism in Leptosphaeria maculans., 20 (13): [PMID:22672981] [10.1016/j.bmc.2012.05.020] |
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