| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252597
Max Phase: Preclinical
Molecular Formula: C11H14N4S2
Molecular Weight: 266.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=c1sc(NC2CCCCC2)nc2[nH]ncc12
Standard InChI: InChI=1S/C11H14N4S2/c16-10-8-6-12-15-9(8)14-11(17-10)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,12,13,14,15)
Standard InChI Key: XQTDWDZGSPBOIW-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: 266.40 | Molecular Weight (Monoisotopic): 266.0660 | AlogP: 3.49 | #Rotatable Bonds: 2 |
| 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: 2.14 | CX LogP: 3.03 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.74 |
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):