ID: ALA4636364
Chembl Id: CHEMBL4636364
PubChem CID: 156011951
Max Phase: Preclinical
Molecular Formula: C25H24O2
Molecular Weight: 356.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(OCc3ccccc3)c(CC=C)c2)c1
Standard InChI: InChI=1S/C25H24O2/c1-3-8-19-12-14-24(26)23(16-19)21-13-15-25(22(17-21)9-4-2)27-18-20-10-6-5-7-11-20/h3-7,10-17,26H,1-2,8-9,18H2
Standard InChI Key: SYJMCHDMZSPKHR-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 356.47 | Molecular Weight (Monoisotopic): 356.1776 | AlogP: 6.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.23 | CX Basic pKa: ┄ | CX LogP: 7.08 | CX LogD: 7.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: 0.33 |
| 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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