| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4177383
Max Phase: Preclinical
Molecular Formula: C20H26O
Molecular Weight: 282.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1CC(CCC=C(C)C)=CCC1c1ccccc1
Standard InChI: InChI=1S/C20H26O/c1-15(2)8-7-9-17-12-13-19(20(14-17)16(3)21)18-10-5-4-6-11-18/h4-6,8,10-12,19-20H,7,9,13-14H2,1-3H3
Standard InChI Key: VKTFBYKPTCQDPZ-UHFFFAOYSA-N
Associated Targets(Human)
Bcl-xL/BAK 60 Activities
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
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HEK293 82097 Activities
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KB 17409 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 282.43 | Molecular Weight (Monoisotopic): 282.1984 | AlogP: 5.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: 1.64 |
References
| 1. Gény C, Abou Samra A, Retailleau P, Iorga BI, Nedev H, Awang K, Roussi F, Litaudon M, Dumontet V.. (2017) (+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity., 80 (12): [PMID:29160716] [10.1021/acs.jnatprod.7b00494] |
Source
Source(1):