ID: ALA4641437
Chembl Id: CHEMBL4641437
PubChem CID: 156016273
Max Phase: Preclinical
Molecular Formula: C32H26Cl4O2
Molecular Weight: 584.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=CCc1ccc(OCc2ccc(Cl)cc2Cl)c(-c2ccc(OCc3ccc(Cl)cc3Cl)c(CC=C)c2)c1
Standard InChI: InChI=1S/C32H26Cl4O2/c1-3-5-21-7-13-32(38-20-25-9-12-27(34)18-30(25)36)28(15-21)22-10-14-31(23(16-22)6-4-2)37-19-24-8-11-26(33)17-29(24)35/h3-4,7-18H,1-2,5-6,19-20H2
Standard InChI Key: LXNCMKAYJHRTKC-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #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: -0.31 |
| 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] |
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