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ID: ALA230345
Max Phase: Preclinical
Molecular Formula: C24H23NO2
Molecular Weight: 357.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(C(c2ccc(O)c(CC=C)c2)c2ccccn2)ccc1O
Standard InChI: InChI=1S/C24H23NO2/c1-3-7-17-15-19(10-12-22(17)26)24(21-9-5-6-14-25-21)20-11-13-23(27)18(16-20)8-4-2/h3-6,9-16,24,26-27H,1-2,7-8H2
Standard InChI Key: JQMPPJVXAHTUKE-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: 357.45 | Molecular Weight (Monoisotopic): 357.1729 | AlogP: 5.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 4.09 | CX LogP: 5.99 | CX LogD: 5.97 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: 0.01 |
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):