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ID: ALA1434855
Max Phase: Preclinical
Molecular Formula: C20H18BrN3O3
Molecular Weight: 428.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C20H18BrN3O3/c21-15-2-1-3-17(13-15)24-20(26)18(19(25)22-24)12-14-4-6-16(7-5-14)23-8-10-27-11-9-23/h1-7,12-13H,8-11H2,(H,22,25)/b18-12-
Standard InChI Key: SFMGTPXPPVGNHN-PDGQHHTCSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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
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Mechanisms of Action
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Properties
| Molecular Weight: 428.29 | Molecular Weight (Monoisotopic): 427.0532 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.16 | CX Basic pKa: 0.95 | CX LogP: 3.09 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):