| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA561531
Max Phase: Preclinical
Molecular Formula: C32H26N2O5
Molecular Weight: 518.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(OC/C=C/Cn2c(=O)c3ccccc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
Standard InChI: InChI=1S/C32H26N2O5/c35-30-27-15-7-8-16-28(27)34(29(23-11-3-1-4-12-23)24-13-5-2-6-14-24)32(38)33(30)21-9-10-22-39-26-19-17-25(18-20-26)31(36)37/h1-20,29H,21-22H2,(H,36,37)/b10-9+
Standard InChI Key: IJSPIOBCDOYRML-MDZDMXLPSA-N
Associated Targets(non-human)
MC9 (107 Activities)
Blood (1237 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 518.57 | Molecular Weight (Monoisotopic): 518.1842 | AlogP: 5.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.53 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.36 | CX Basic pKa: | CX LogP: 6.17 | CX LogD: 3.25 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -0.54 |
References
| 1. Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.. (2009) Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties., 17 (13): [PMID:19482480] [10.1016/j.bmc.2009.05.027] |
Source
Source(1):