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ID: ALA3892642
Max Phase: Preclinical
Molecular Formula: C21H20O6
Molecular Weight: 368.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O
Standard InChI: InChI=1S/C21H20O6/c1-27-21-11-15(5-9-20(21)26)3-7-18(24)12-17(23)6-2-14-4-8-19(25)16(10-14)13-22/h2-11,22,25-26H,12-13H2,1H3/b6-2+,7-3+
Standard InChI Key: UAVJPMNEDOIHEI-YPCIICBESA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B p105 subunit 1459 Activities
Matrix metalloproteinase 8 1942 Activities
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Matrix metalloproteinase 9 6779 Activities
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Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase 13 4133 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: 368.39 | Molecular Weight (Monoisotopic): 368.1260 | AlogP: 2.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: 0.98 |
References
| 1. (2015) Therapeutic curcumin derivatives, |
| 2. (2015) Curcumin analogues as zinc chelators and their uses, |
Source
Source(1):