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ID: ALA1453489
Max Phase: Preclinical
Molecular Formula: C18H14BrNO4
Molecular Weight: 388.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccco1
Standard InChI: InChI=1S/C18H14BrNO4/c1-11-16(18(22)23-2)15(10-14-4-3-9-24-14)17(21)20(11)13-7-5-12(19)6-8-13/h3-10H,1-2H3/b15-10-
Standard InChI Key: RMEUFXWZKSCOJP-GDNBJRDFSA-N
Associated Targets(Human)
Polypyrimidine tract-binding protein 1 306 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
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Properties
| Molecular Weight: 388.22 | Molecular Weight (Monoisotopic): 387.0106 | AlogP: 3.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):