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ID: ALA1598184
Max Phase: Preclinical
Molecular Formula: C16H16Cl2N4O3S
Molecular Weight: 415.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
Standard InChI: InChI=1S/C16H16Cl2N4O3S/c1-26(24,25)16-19-10-13(18)14(20-16)15(23)22-7-5-21(6-8-22)12-4-2-3-11(17)9-12/h2-4,9-10H,5-8H2,1H3
Standard InChI Key: ZMIJRDRLJCMQAQ-UHFFFAOYSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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microRNA 30a 159 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Serine/threonine-protein kinase mTOR 13850 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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Vitamin D receptor 26531 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 Activities
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Group X secretory phospholipase A2 43 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.30 | Molecular Weight (Monoisotopic): 414.0320 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.56 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -2.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):