| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252606
Max Phase: Preclinical
Molecular Formula: C10H14N4OS
Molecular Weight: 238.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC/N=c1/sc(=O)[nH]c2cc(C)nn12
Standard InChI: InChI=1S/C10H14N4OS/c1-3-4-5-11-9-14-8(6-7(2)13-14)12-10(15)16-9/h6H,3-5H2,1-2H3,(H,12,15)/b11-9+
Standard InChI Key: UNGVUBZUWZKKSM-PKNBQFBNSA-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: 238.32 | Molecular Weight (Monoisotopic): 238.0888 | AlogP: 1.09 | #Rotatable Bonds: 3 |
| 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: 1.45 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -1.53 |
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):