| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252596
Max Phase: Preclinical
Molecular Formula: C12H10N4S2
Molecular Weight: 274.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=c1sc(NCc2ccccc2)nc2[nH]ncc12
Standard InChI: InChI=1S/C12H10N4S2/c17-11-9-7-14-16-10(9)15-12(18-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16)
Standard InChI Key: IZOKCGBFUDFHDW-UHFFFAOYSA-N
Associated Targets(non-human)
Photosystem Q(B) protein 185 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: 274.37 | Molecular Weight (Monoisotopic): 274.0347 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.98 | CX Basic pKa: 1.99 | CX LogP: 2.95 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.91 |
References
| 1. Vicentini CB, Guccione S, Giurato L, Ciaccio R, Mares D, Forlani G.. (2005) Pyrazole derivatives as photosynthetic electron transport inhibitors: new leads and structure-activity relationship., 53 (10): [PMID:15884806] [10.1021/jf0500029] |
Source
Source(1):