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ID: ALA4289820
Max Phase: Preclinical
Molecular Formula: C22H21ClO4
Molecular Weight: 384.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(Cl)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C22H21ClO4/c1-26-20-9-7-15(13-21(20)27-2)11-17-5-3-4-16(22(17)25)10-14-6-8-19(24)18(23)12-14/h6-13,24H,3-5H2,1-2H3/b16-10+,17-11+
Standard InChI Key: PCSKFPSOPMXROW-OTYYAQKOSA-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: 384.86 | Molecular Weight (Monoisotopic): 384.1128 | AlogP: 5.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.48 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.32 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.19 |
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):