| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA558972
Max Phase: Preclinical
Molecular Formula: C21H19ClN2O2
Molecular Weight: 330.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2.Cl
Standard InChI: InChI=1S/C21H18N2O2.ClH/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22;/h1,8-10,16H,6-7H2,2-4H3;1H/t16-,20-,21-;/m0./s1
Standard InChI Key: GISBUMFQGHXHRX-GQRDWQEESA-N
Associated Targets(non-human)
RAW 181 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: 330.39 | Molecular Weight (Monoisotopic): 330.1368 | AlogP: 3.04 | #Rotatable Bonds: 0 |
| Polar Surface Area: 81.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: 1.13 |
References
| 1. Honda T, Sundararajan C, Yoshizawa H, Su X, Honda Y, Liby KT, Sporn MB, Gribble GW.. (2007) Novel tricyclic compounds having acetylene groups at C-8a and cyano enones in rings A and C: highly potent anti-inflammatory and cytoprotective agents., 50 (8): [PMID:17367124] [10.1021/jm070141c] |
Source
Source(1):