| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA103746
Max Phase: Preclinical
Molecular Formula: C13H14N2O2S2
Molecular Weight: 294.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CON1C(=O)/C(=C/N=C(SC)SC)c2ccccc21
Standard InChI: InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8+
Standard InChI Key: JJQPWCPYNJNWID-CSKARUKUSA-N
Associated Targets(non-human)
Plenodomus lingam 178 Activities
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: 294.40 | Molecular Weight (Monoisotopic): 294.0497 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.73 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: 0.14 |
References
| 1. Pedras MS, Sorensen JL, Okanga FI, Zaharia IL.. (1999) Wasalexins A and B, new phytoalexins from wasabi: isolation, synthesis, and antifungal activity., 9 (20): [PMID:10571166] [10.1016/s0960-894x(99)00523-5] |
Source
Source(1):