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ID: ALA4286881
Max Phase: Preclinical
Molecular Formula: C22H21BrO3
Molecular Weight: 413.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)cc1OC
Standard InChI: InChI=1S/C22H21BrO3/c1-25-20-11-8-16(14-21(20)26-2)13-18-5-3-4-17(22(18)24)12-15-6-9-19(23)10-7-15/h6-14H,3-5H2,1-2H3/b17-12+,18-13+
Standard InChI Key: DMULGVDAEZZGAB-PWDIZTEBSA-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: 413.31 | Molecular Weight (Monoisotopic): 412.0674 | AlogP: 5.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.32 |
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):