ID: ALA4530108
Chembl Id: CHEMBL4530108
PubChem CID: 70698023
Max Phase: Preclinical
Molecular Formula: C20H28O5
Molecular Weight: 348.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)[C@@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
Standard InChI: InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11-,12+,13-,15-,16+,18-,19+,20-/m1/s1
Standard InChI Key: PSVHVXLCVSKJGM-NIPWPZGFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 348.44 | Molecular Weight (Monoisotopic): 348.1937 | AlogP: 1.40 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.51 | CX Basic pKa: ┄ | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: 3.85 |
| 1. Hossain M, Das U, Dimmock JR.. (2019) Recent advances in α,β-unsaturated carbonyl compounds as mitochondrial toxins., 183 [PMID:31539776] [10.1016/j.ejmech.2019.111687] |
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