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ID: ALA230242
Max Phase: Preclinical
Molecular Formula: C20H18Cl2O2
Molecular Weight: 361.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(C(=C(Cl)Cl)c2ccc(O)c(CC=C)c2)ccc1O
Standard InChI: InChI=1S/C20H18Cl2O2/c1-3-5-13-11-15(7-9-17(13)23)19(20(21)22)16-8-10-18(24)14(12-16)6-4-2/h3-4,7-12,23-24H,1-2,5-6H2
Standard InChI Key: DWSCKTNCIQFODH-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
SVR 53 Activities
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Human immunodeficiency virus 1 70413 Activities
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Vero 26788 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: 361.27 | Molecular Weight (Monoisotopic): 360.0684 | AlogP: 5.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.68 | CX Basic pKa: | CX LogP: 6.49 | CX LogD: 6.47 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 0.34 |
References
| 1. Amblard F, Govindarajan B, Lefkove B, Rapp KL, Detorio M, Arbiser JL, Schinazi RF.. (2007) Synthesis, cytotoxicity, and antiviral activities of new neolignans related to honokiol and magnolol., 17 (16): [PMID:17587572] [10.1016/j.bmcl.2007.06.024] |
| 2. Lin D, Yan Z, Chen A, Ye J, Hu A, Liu J, Peng J, Wu X.. (2019) Anti-proliferative activity and structure-activity relationship of honokiol derivatives., 27 (16): [PMID:31278004] [10.1016/j.bmc.2019.06.042] |
Source
Source(1):