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ID: ALA1591106
Max Phase: Preclinical
Molecular Formula: C30H35ClN4O5S2
Molecular Weight: 594.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1.Cl
Standard InChI: InChI=1S/C30H34N4O5S2.ClH/c1-4-33(21-22-9-6-5-7-10-22)41(36,37)24-13-11-23(12-14-24)29(35)34(16-8-15-32(2)3)30-31-25-19-26-27(20-28(25)40-30)39-18-17-38-26;/h5-7,9-14,19-20H,4,8,15-18,21H2,1-3H3;1H
Standard InChI Key: YBQCGAZQAVUJNN-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Lysine-specific demethylase 4A 52245 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 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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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Bcl-2-related protein A1 724 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 594.76 | Molecular Weight (Monoisotopic): 594.1971 | AlogP: 4.88 | #Rotatable Bonds: 11 |
| Polar Surface Area: 92.28 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 4.48 | CX LogD: 2.59 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):