| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252599
Max Phase: Preclinical
Molecular Formula: C10H14N4O2
Molecular Weight: 222.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)n1c(=O)[nH]c2cc(C)nn2c1=O
Standard InChI: InChI=1S/C10H14N4O2/c1-4-7(3)13-9(15)11-8-5-6(2)12-14(8)10(13)16/h5,7H,4H2,1-3H3,(H,11,15)
Standard InChI Key: RQIQFYMKZROAMW-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: 222.25 | Molecular Weight (Monoisotopic): 222.1117 | AlogP: 0.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: | CX LogP: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -1.57 |
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):