ID: ALA1829023
Chembl Id: CHEMBL1829023
PubChem CID: 54592215
Max Phase: Preclinical
Molecular Formula: C22H26O2
Molecular Weight: 322.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCc1ccc(OCC)c(-c2ccc(OCC)c(CC=C)c2)c1
Standard InChI: InChI=1S/C22H26O2/c1-5-9-17-11-13-22(24-8-4)20(15-17)18-12-14-21(23-7-3)19(16-18)10-6-2/h5-6,11-16H,1-2,7-10H2,3-4H3
Standard InChI Key: ZBAYEOYBEJFJCK-UHFFFAOYSA-N
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| 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 |
| 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: 322.45 | Molecular Weight (Monoisotopic): 322.1933 | AlogP: 5.61 | #Rotatable Bonds: 9 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.22 | CX LogD: 6.22 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: 0.01 |
| 1. Taferner B, Schuehly W, Huefner A, Baburin I, Wiesner K, Ecker GF, Hering S.. (2011) Modulation of GABAA-receptors by honokiol and derivatives: subtype selectivity and structure-activity relationship., 54 (15): [PMID:21699169] [10.1021/jm200186n] |
| 2. Ma L, Chen J, Wang X, Liang X, Luo Y, Zhu W, Wang T, Peng M, Li S, Jie S, Peng A, Wei Y, Chen L.. (2011) Structural modification of honokiol, a biphenyl occurring in Magnolia officinalis: the evaluation of honokiol analogues as inhibitors of angiogenesis and for their cytotoxicity and structure-activity relationship., 54 (19): [PMID:21853991] [10.1021/jm200830u] |
| 3. 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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