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ID: ALA1558968
Max Phase: Preclinical
Molecular Formula: C19H23BrClN3OS2
Molecular Weight: 452.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1C.Cl
Standard InChI: InChI=1S/C19H22BrN3OS2.ClH/c1-12-6-7-14-17(13(12)2)21-19(26-14)23(11-5-10-22(3)4)18(24)15-8-9-16(20)25-15;/h6-9H,5,10-11H2,1-4H3;1H
Standard InChI Key: NZPHDGJKYCKSCY-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Neuropeptide S receptor 15785 Activities
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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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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Insulin-degrading enzyme 806 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Melanocortin receptor 4 10016 Activities
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Geminin 128009 Activities
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Opioid receptors; mu & delta 1530 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Multidrug resistance protein CDR2 47 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: 452.44 | Molecular Weight (Monoisotopic): 451.0388 | AlogP: 5.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.44 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 5.71 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -2.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):