| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252726
Max Phase: Preclinical
Molecular Formula: C12H16N4OS
Molecular Weight: 264.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2[nH]c(=O)s/c(=N/C3CCCCC3)n2n1
Standard InChI: InChI=1S/C12H16N4OS/c1-8-7-10-14-12(17)18-11(16(10)15-8)13-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,14,17)/b13-11+
Standard InChI Key: XOZFBXFTKNCESN-ACCUITESSA-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: 264.35 | Molecular Weight (Monoisotopic): 264.1045 | AlogP: 1.63 | #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: 1.14 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: -1.29 |
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):