| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA559111
Max Phase: Preclinical
Molecular Formula: C30H23ClN2O5
Molecular Weight: 526.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(OCCn2c(=O)c3ccc(Cl)cc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
Standard InChI: InChI=1S/C30H23ClN2O5/c31-23-13-16-25-26(19-23)33(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)30(37)32(28(25)34)17-18-38-24-14-11-22(12-15-24)29(35)36/h1-16,19,27H,17-18H2,(H,35,36)
Standard InChI Key: GBGJIXJWQHUXMD-UHFFFAOYSA-N
Associated Targets(non-human)
MC9 (107 Activities)
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 |
|---|
Properties
| Molecular Weight: 526.98 | Molecular Weight (Monoisotopic): 526.1295 | AlogP: 5.23 | #Rotatable Bonds: 8 |
| 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: 6.25 | CX LogD: 3.33 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -0.95 |
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):