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ID: ALA3601608
Max Phase: Preclinical
Molecular Formula: C21H16O5
Molecular Weight: 348.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1)c1ccccc1O
Standard InChI: InChI=1S/C21H16O5/c22-16-11-15(12-17(23)13-16)6-5-14-7-9-18(10-8-14)26-21(25)19-3-1-2-4-20(19)24/h1-13,22-24H/b6-5+
Standard InChI Key: JUMWDYADCIPCDU-AATRIKPKSA-N
Associated Targets(Human)
HCT-116 91556 Activities
HT-29 80576 Activities
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Associated Targets(non-human)
Stomach 551 Activities
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Colon 26 Activities
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Intestine 514 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: 348.35 | Molecular Weight (Monoisotopic): 348.0998 | AlogP: 4.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.62 | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: 0.23 |
References
| 1. Zhu Y, Fu J, Shurlknight KL, Soroka DN, Hu Y, Chen X, Sang S.. (2015) Novel Resveratrol-Based Aspirin Prodrugs: Synthesis, Metabolism, and Anticancer Activity., 58 (16): [PMID:26204233] [10.1021/acs.jmedchem.5b00536] |
Source
Source(1):