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ID: ALA366760
Max Phase: Preclinical
Molecular Formula: C16H18O9
Molecular Weight: 354.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m0/s1
Standard InChI Key: CWVRJTMFETXNAD-KJOPMHRFSA-N
Associated Targets(Human)
SiHa (2051 Activities)
HeLa (62764 Activities)
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BeWo (124 Activities)
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HepG2 (196354 Activities)
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CD274 Tclin Programmed cell death 1 ligand 1 (299 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 |
|---|
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: 354.31 | Molecular Weight (Monoisotopic): 354.0951 | AlogP: -0.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 164.75 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: -0.27 | CX LogD: -3.69 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.23 | Np Likeness Score: 2.25 |
References
| 1. Chen HZ, Chen YB, Lv YP, Zeng F, Zhang J, Zhou YL, Li HB, Chen LF, Zhou BJ, Gao JR, Xia CN.. (2014) Synthesis and antitumor activity of feruloyl and caffeoyl derivatives., 24 (18): [PMID:25160837] [10.1016/j.bmcl.2014.08.024] |
| 2. Chen T, Li Q, Liu Z, Chen Y, Feng F, Sun H.. (2019) Peptide-based and small synthetic molecule inhibitors on PD-1/PD-L1 pathway: A new choice for immunotherapy?, 161 [PMID:30384043] [10.1016/j.ejmech.2018.10.044] |
Source
Source(1):