| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288605
Max Phase: Preclinical
Molecular Formula: C14H22N2S2
Molecular Weight: 282.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCSc1cc(C(N)=S)ccn1
Standard InChI: InChI=1S/C14H22N2S2/c1-2-3-4-5-6-7-10-18-13-11-12(14(15)17)8-9-16-13/h8-9,11H,2-7,10H2,1H3,(H2,15,17)
Standard InChI Key: YEKKPPGBILFZQL-UHFFFAOYSA-N
Associated Targets(non-human)
Chlorella vulgaris 142 Activities
Spinacia oleracea 250 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 282.48 | Molecular Weight (Monoisotopic): 282.1224 | AlogP: 4.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 38.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 2.88 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: -1.06 |
References
| 1. Opletalová V, Hartl J, Patel A, Palát K, Buchta V.. (2002) Ring substituted 3-phenyl-1-(2-pyrazinyl)-2-propen-1-ones as potential photosynthesis-inhibiting, antifungal and antimycobacterial agents., 57 (2): [PMID:11902656] [10.1016/s0014-827x(01)01187-9] |
Source
Source(1):