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ID: ALA4169631
Max Phase: Preclinical
Molecular Formula: C19H24O2
Molecular Weight: 284.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCCC1=CCC(C(=O)O)C(c2ccccc2)C1
Standard InChI: InChI=1S/C19H24O2/c1-14(2)7-6-8-15-11-12-17(19(20)21)18(13-15)16-9-4-3-5-10-16/h3-5,7,9-11,17-18H,6,8,12-13H2,1-2H3,(H,20,21)
Standard InChI Key: GZLLWIUBFDJKDF-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
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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: 284.40 | Molecular Weight (Monoisotopic): 284.1776 | AlogP: 4.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.55 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: 1.65 |
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):