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ID: ALA470181
Max Phase: Preclinical
Molecular Formula: C20H15Cl2N3O2S
Molecular Weight: 432.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CSc2ccccn2)c1
Standard InChI: InChI=1S/C20H15Cl2N3O2S/c21-16-8-7-15(11-17(16)22)20(26)27-25-19(23)14-5-3-4-13(10-14)12-28-18-6-1-2-9-24-18/h1-11H,12H2,(H2,23,25)
Standard InChI Key: YPCLWBRDGHYSAZ-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Microtubule-associated protein tau 95507 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
NH(3)-dependent NAD(+) synthetase 43 Activities
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Bacillus anthracis 2936 Activities
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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
| 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: 432.33 | Molecular Weight (Monoisotopic): 431.0262 | AlogP: 5.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.73 | CX LogP: 5.92 | CX LogD: 5.92 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.19 | Np Likeness Score: -1.83 |
References
| 1. Moro WB, Yang Z, Kane TA, Brouillette CG, Brouillette WJ.. (2009) Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs)., 19 (7): [PMID:19249205] [10.1016/j.bmcl.2009.02.034] |
| 2. PubChem BioAssay data set, |
Source
Source(2):