| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1743203
Max Phase: Preclinical
Molecular Formula: C19H26O2
Molecular Weight: 286.42
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): delta5-ADD
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Standard InChI Key: SQGZFRITSMYKRH-QAGGRKNESA-N
Associated Targets(Human)
GSTA1 Tchem Glutathione S-transferase A1 (120 Activities)
GSTA3 Tbio Glutathione S-transferase A3 (3 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 286.42 | Molecular Weight (Monoisotopic): 286.1933 | AlogP: 4.09 | #Rotatable Bonds: 0 |
| Polar Surface Area: 34.14 | 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: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: 2.42 |
References
| 1. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
Source
Source(1):