| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA565883
Max Phase: Preclinical
Molecular Formula: C28H18BrNO4
Molecular Weight: 512.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)cc1
Standard InChI: InChI=1S/C28H18BrNO4/c29-22-10-6-19(7-11-22)26-15-14-24(34-26)16-21-17-25(18-4-2-1-3-5-18)30(27(21)31)23-12-8-20(9-13-23)28(32)33/h1-17H,(H,32,33)/b21-16-
Standard InChI Key: PTNVXMRZJRXBHR-PGMHBOJBSA-N
Associated Targets(Human)
Prostaglandin E synthase 3082 Activities
Arachidonate 5-lipoxygenase 6568 Activities
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Associated Targets(non-human)
Sterol O-acyltransferase 1 43 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 |
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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: 512.36 | Molecular Weight (Monoisotopic): 511.0419 | AlogP: 6.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.75 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.09 | CX Basic pKa: | CX LogP: 5.86 | CX LogD: 2.76 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.71 |
References
| 1. Cosner CC, Markiewicz JT, Bourbon P, Mariani CJ, Wiest O, Rujoi M, Rosenbaum AI, Huang AY, Maxfield FR, Helquist P.. (2009) Investigation of N-aryl-3-alkylidenepyrrolinones as potential Niemann-Pick type C disease therapeutics., 52 (20): [PMID:19772346] [10.1021/jm900707n] |
| 2. Waltenberger B, Wiechmann K, Bauer J, Markt P, Noha SM, Wolber G, Rollinger JM, Werz O, Schuster D, Stuppner H.. (2011) Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E₂ synthase-1 (mPGES-1)., 54 (9): [PMID:21466167] [10.1021/jm101309g] |
Source
Source(1):