| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795930
Max Phase: Preclinical
Molecular Formula: C27H32BrNO3
Molecular Weight: 498.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2C/C1=N/OC(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C27H32BrNO3/c1-18-22(11-6-19-12-15-31-17-19)27(4)14-5-13-26(2,3)24(27)16-23(18)29-32-25(30)20-7-9-21(28)10-8-20/h7-10,12,15,17,24H,5-6,11,13-14,16H2,1-4H3/b29-23-/t24-,27+/m0/s1
Standard InChI Key: NUPCRWXGUTVGRY-KZDDWAPESA-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: 498.46 | Molecular Weight (Monoisotopic): 497.1566 | AlogP: 7.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.47 | CX LogP: 8.15 | CX LogD: 8.15 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: 1.15 |
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):