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ID: ALA230241
Max Phase: Preclinical
Molecular Formula: C24H28O2
Molecular Weight: 348.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(C2(c3ccc(O)c(CC=C)c3)CCCCC2)ccc1O
Standard InChI: InChI=1S/C24H28O2/c1-3-8-18-16-20(10-12-22(18)25)24(14-6-5-7-15-24)21-11-13-23(26)19(17-21)9-4-2/h3-4,10-13,16-17,25-26H,1-2,5-9,14-15H2
Standard InChI Key: JLVDUKBUUBWTQG-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: 348.49 | Molecular Weight (Monoisotopic): 348.2089 | AlogP: 5.81 | #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: 9.08 | CX Basic pKa: | CX LogP: 7.11 | CX LogD: 7.10 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 0.74 |
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):