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ID: ALA4637399
Max Phase: Preclinical
Molecular Formula: C32H26Cl4O2
Molecular Weight: 584.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCc1ccc(OCc2c(Cl)cccc2Cl)c(-c2ccc(OCc3c(Cl)cccc3Cl)c(CC=C)c2)c1
Standard InChI: InChI=1S/C32H26Cl4O2/c1-3-7-21-13-15-32(38-20-26-29(35)11-6-12-30(26)36)24(17-21)22-14-16-31(23(18-22)8-4-2)37-19-25-27(33)9-5-10-28(25)34/h3-6,9-18H,1-2,7-8,19-20H2
Standard InChI Key: WWIWJLMSLGLCRK-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
CNE2Z 34 Activities
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Associated Targets(non-human)
I10 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 584.37 | Molecular Weight (Monoisotopic): 582.0687 | AlogP: 10.58 | #Rotatable Bonds: 11 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 11.37 | CX LogD: 11.37 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -0.24 |
References
| 1. Zhu M, Li B, Ma H, Huang X, Wang H, Dai Y, Li Y, Li HM, Wu CZ.. (2020) Synthesis and in vitro antitumor evaluation of honokiol derivatives., 30 (2): [PMID:31831382] [10.1016/j.bmcl.2019.126849] |
Source
Source(1):