ID: ALA4759576
Chembl Id: CHEMBL4759576
PubChem CID: 162658792
Max Phase: Preclinical
Molecular Formula: C26H26O6
Molecular Weight: 434.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(C=O)cc1
Standard InChI: InChI=1S/C26H26O6/c1-28-22-12-11-18(13-23(22)32-17-20-8-6-19(16-27)7-9-20)5-10-21-14-24(29-2)26(31-4)25(15-21)30-3/h5-16H,17H2,1-4H3/b10-5-
Standard InChI Key: GDFMANXRJVPJAJ-YHYXMXQVSA-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 |
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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: 434.49 | Molecular Weight (Monoisotopic): 434.1729 | AlogP: 5.28 | #Rotatable Bonds: 10 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: 0.11 |
| 1. Yang X,Cheng B,Xiao Y,Xue M,Liu T,Cao H,Chen J. (2021) Discovery of novel CA-4 analogs as dual inhibitors of tubulin polymerization and PD-1/PD-L1 interaction for cancer treatment., 213 [PMID:33280898] [10.1016/j.ejmech.2020.113058] |
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