| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252605
Max Phase: Preclinical
Molecular Formula: C8H10N4OS
Molecular Weight: 210.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/N=c1/sc(=O)[nH]c2cc(C)nn12
Standard InChI: InChI=1S/C8H10N4OS/c1-3-9-7-12-6(4-5(2)11-12)10-8(13)14-7/h4H,3H2,1-2H3,(H,10,13)/b9-7+
Standard InChI Key: KWFCSTISDGNRBW-VQHVLOKHSA-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: 210.26 | Molecular Weight (Monoisotopic): 210.0575 | AlogP: 0.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 1.52 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -1.82 |
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):