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ID: ALA1706623
Max Phase: Preclinical
Molecular Formula: C19H19BrN2O2
Molecular Weight: 387.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1CN(C)C(=O)Cc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C19H19BrN2O2/c1-22(12-14-9-15(20)7-8-18(14)24-2)19(23)10-13-11-21-17-6-4-3-5-16(13)17/h3-9,11,21H,10,12H2,1-2H3
Standard InChI Key: LVROIQNKQVOKLU-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
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: 387.28 | Molecular Weight (Monoisotopic): 386.0630 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):