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ID: ALA4291366
Max Phase: Preclinical
Molecular Formula: C23H24O4
Molecular Weight: 364.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1/C=C1\CCC/C(=C\c2ccc(OC)c(OC)c2)C1=O
Standard InChI: InChI=1S/C23H24O4/c1-25-20-10-5-4-7-17(20)15-19-9-6-8-18(23(19)24)13-16-11-12-21(26-2)22(14-16)27-3/h4-5,7,10-15H,6,8-9H2,1-3H3/b18-13+,19-15+
Standard InChI Key: HUTVRDNYAJBQLV-HQSZAHFGSA-N
Associated Targets(Human)
SW-620 52400 Activities
A549 127892 Activities
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HT-1080 3966 Activities
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MCF7 126967 Activities
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NHDF 1164 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: 364.44 | Molecular Weight (Monoisotopic): 364.1675 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.76 | 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: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.37 |
References
| 1. Leong SW, Chia SL, Abas F, Yusoff K.. (2018) Asymmetrical meta-methoxylated diarylpentanoids: Rational design, synthesis and anti-cancer evaluation in-vitro., 157 [PMID:30138803] [10.1016/j.ejmech.2018.08.039] |
Source
Source(1):