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ID: ALA1353371
Max Phase: Preclinical
Molecular Formula: C13H10Cl2N2O2S
Molecular Weight: 329.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccs1
Standard InChI: InChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(6-10(9)15)7-12(16)17-19-13(18)11-2-1-5-20-11/h1-6H,7H2,(H2,16,17)
Standard InChI Key: MXWMURAWIXCINV-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Histone acetyltransferase GCN5 14285 Activities
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HepG2 196354 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Phospholipase C-gamma-1 184 Activities
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Phospholipase C-beta-3 157 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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6-phospho-1-fructokinase 7870 Activities
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Citrate synthase, peroxisomal 26 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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Serine/threonine-protein phosphatase 383 Activities
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HSP90 947 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
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Properties
| Molecular Weight: 329.21 | Molecular Weight (Monoisotopic): 327.9840 | AlogP: 3.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.47 | CX LogP: 4.25 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):