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ID: ALA1986032
Max Phase: Preclinical
Molecular Formula: C18H19BrN2O4
Molecular Weight: 407.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccccc2)cc1OC
Standard InChI: InChI=1S/C18H19BrN2O4/c1-3-24-18(22)12-25-17-10-15(19)13(9-16(17)23-2)11-20-21-14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3/b20-11+
Standard InChI Key: ZKGXGWRXSMXISW-RGVLZGJSSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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DNA polymerase eta 21678 Activities
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HEK293 82097 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Prion protein 409 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 407.26 | Molecular Weight (Monoisotopic): 406.0528 | AlogP: 3.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.03 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):