| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791715
Max Phase: Preclinical
Molecular Formula: C20H32O2
Molecular Weight: 304.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(CCC2CCOC2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
Standard InChI: InChI=1S/C20H32O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h15,18H,5-13H2,1-4H3/t15?,18-,20+/m0/s1
Standard InChI Key: HSJSFCRCGGARIK-RUTXASTPSA-N
Associated Targets(non-human)
J774.A1 2436 Activities
NACHT, LRR and PYD domains-containing protein 3 641 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: Unknown | 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: 304.47 | Molecular Weight (Monoisotopic): 304.2402 | AlogP: 4.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 2.41 |
References
| 1. González-Cofrade L,Oramas-Royo S,Cuadrado I,Amesty Á,Hortelano S,Estevez-Braun A,de Las Heras B. (2020) Dehydrohispanolone Derivatives Attenuate the Inflammatory Response through the Modulation of Inflammasome Activation., 83 (7.0): [PMID:32584575] [10.1021/acs.jnatprod.0c00200] |
Source
Source(1):