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ID: ALA1414306
Max Phase: Preclinical
Molecular Formula: C20H20BrNO5
Molecular Weight: 434.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccc(Br)c1
Standard InChI: InChI=1S/C20H20BrNO5/c1-12-7-8-15(27-12)18(23)16-17(13-5-3-6-14(21)11-13)22(9-4-10-26-2)20(25)19(16)24/h3,5-8,11,17,24H,4,9-10H2,1-2H3
Standard InChI Key: LAHRUNJIORHELV-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
Impa1 Inositol monophosphatase 1 (16203 Activities)
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FTL Ferritin light chain (43324 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium falciparum (966862 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: 434.29 | Molecular Weight (Monoisotopic): 433.0525 | AlogP: 3.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):