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ID: ALA3191107
Max Phase: Preclinical
Molecular Formula: C20H17Br2N3O2
Molecular Weight: 491.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C/c3ccc[nH]3)cc2)c(Br)c1
Standard InChI: InChI=1S/C20H17Br2N3O2/c1-13-9-17(21)19(18(22)10-13)27-12-14-4-6-15(7-5-14)20(26)25-24-11-16-3-2-8-23-16/h2-11,23H,12H2,1H3,(H,25,26)/b24-11+
Standard InChI Key: OKCDKESLNZVCFU-BHGWPJFGSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Niemann-Pick C1 protein 18985 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone acetyltransferase GCN5 14285 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Trace amine-associated receptor 1 1397 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Paired box protein Pax-8 1910 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 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: 491.18 | Molecular Weight (Monoisotopic): 488.9688 | AlogP: 5.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.53 | CX Basic pKa: 1.12 | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):