| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252603
Max Phase: Preclinical
Molecular Formula: C12H16N4O2
Molecular Weight: 248.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2[nH]c(=O)n(C3CCCCC3)c(=O)n2n1
Standard InChI: InChI=1S/C12H16N4O2/c1-8-7-10-13-11(17)15(12(18)16(10)14-8)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,13,17)
Standard InChI Key: FDPYXGVPHRWCLA-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: 248.29 | Molecular Weight (Monoisotopic): 248.1273 | AlogP: 1.00 | #Rotatable Bonds: 1 |
| 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: 11.06 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -1.31 |
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):