ID: ALA2285706
Chembl Id: CHEMBL2285706
Cas Number: 3760-30-3
PubChem CID: 6442699
Max Phase: Preclinical
Molecular Formula: C13H10S2
Molecular Weight: 230.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C/C=C/C#CC1=CC=C(C#CC)SS1
Standard InChI: InChI=1S/C13H10S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,5-6,10-11H,1H2,2H3/b6-5+
Standard InChI Key: VWFQWQAMVFRICV-AATRIKPKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 230.36 | Molecular Weight (Monoisotopic): 230.0224 | AlogP: 3.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.38 | Np Likeness Score: 2.68 |
| 1. Chitwood DJ.. (2002) Phytochemical based strategies for nematode control., 40 [PMID:12147760] [10.1146/annurev.phyto.40.032602.130045] |
Source(1):
