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ID: ALA205219
Max Phase: Preclinical
Molecular Formula: C30H18O4
Molecular Weight: 442.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccc(-c3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
Standard InChI: InChI=1S/C30H18O4/c31-25-17-29(33-27-7-3-1-5-23(25)27)21-13-9-19(10-14-21)20-11-15-22(16-12-20)30-18-26(32)24-6-2-4-8-28(24)34-30/h1-18H
Standard InChI Key: HTPYEYLGDZAIRX-UHFFFAOYSA-N
Associated Targets(Human)
PLA2G2A Tchem Phospholipase A2 group IIA (1079 Activities)
PLA2G10 Tchem Group X secretory phospholipase A2 (219 Activities)
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PLA2G4A Tchem Cytosolic phospholipase A2 (785 Activities)
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Associated Targets(non-human)
Pla2g1b Phospholipase A2 group 1B (27 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: 442.47 | Molecular Weight (Monoisotopic): 442.1205 | AlogP: 6.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 6 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: 0.14 |
References
| 1. Chen J, Chang HW, Kim HP, Park H.. (2006) Synthesis of phospholipase A2 inhibitory biflavonoids., 16 (9): [PMID:16504502] [10.1016/j.bmcl.2006.01.117] |
| 2. Moon TC, Quan Z, Kim J, Kim HP, Kudo I, Murakami M, Park H, Chang HW.. (2007) Inhibitory effect of synthetic C-C biflavones on various phospholipase A(2)s activity., 15 (22): [PMID:17826099] [10.1016/j.bmc.2007.07.054] |
Source
Source(1):