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ID: ALA3915135
Max Phase: Preclinical
Molecular Formula: C23H22O8
Molecular Weight: 426.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(C(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)/C=C/c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C23H22O8/c1-29-20-12-14(4-8-16(20)24)6-10-18(26)22(23(28)31-3)19(27)11-7-15-5-9-17(25)21(13-15)30-2/h4-13,22,24-25H,1-3H3/b10-6+,11-7+
Standard InChI Key: GYWBYEKCMUYXGS-JMQWPVDRSA-N
Associated Targets(Human)
Matrix metalloproteinase 8 1942 Activities
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: 426.42 | Molecular Weight (Monoisotopic): 426.1315 | AlogP: 2.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 119.36 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.54 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: 0.39 |
References
| 1. (2015) Curcumin analogues as zinc chelators and their uses, |
Source
Source(1):