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ID: ALA4644531
Max Phase: Preclinical
Molecular Formula: C25H22Cl2O2
Molecular Weight: 425.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(-c2ccc(O)c(CC=C)c2)c1
Standard InChI: InChI=1S/C25H22Cl2O2/c1-3-5-17-8-12-25(29-16-18-7-10-22(26)23(27)14-18)21(13-17)19-9-11-24(28)20(15-19)6-4-2/h3-4,7-15,28H,1-2,5-6,16H2
Standard InChI Key: VYHCTCIMVXLIGY-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
CNE2Z 34 Activities
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Associated Targets(non-human)
I10 29 Activities
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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 |
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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: 425.36 | Molecular Weight (Monoisotopic): 424.0997 | AlogP: 7.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.06 | CX Basic pKa: | CX LogP: 8.29 | CX LogD: 8.28 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: 0.03 |
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):