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ID: ALA4278062
Max Phase: Preclinical
Molecular Formula: C24H26O5
Molecular Weight: 394.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)c(OC)c1
Standard InChI: InChI=1S/C24H26O5/c1-26-20-10-9-17(22(15-20)28-3)14-19-7-5-6-18(24(19)25)12-16-8-11-21(27-2)23(13-16)29-4/h8-15H,5-7H2,1-4H3/b18-12+,19-14+
Standard InChI Key: APIKSVWPGXQLBO-IJNKXORISA-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: 394.47 | Molecular Weight (Monoisotopic): 394.1780 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.27 |
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):