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ID: ALA1580091
Max Phase: Preclinical
Molecular Formula: C16H12ClN3OS
Molecular Weight: 329.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1
Standard InChI: InChI=1S/C16H12ClN3OS/c1-22-16-18-14(11-7-9-13(17)10-8-11)19-20(16)15(21)12-5-3-2-4-6-12/h2-10H,1H3
Standard InChI Key: MRAAINIKTLQAMC-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 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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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Matriptase 677 Activities
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Kallikrein 14 94 Activities
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Kallikrein 7 657 Activities
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Kallikrein 5 307 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 329.81 | Molecular Weight (Monoisotopic): 329.0390 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
| 2. Tan X, Furio L, Reboud-Ravaux M, Villoutreix BO, Hovnanian A, El Amri C.. (2013) 1,2,4-Triazole derivatives as transient inactivators of kallikreins involved in skin diseases., 23 (16): [PMID:23849879] [10.1016/j.bmcl.2013.06.039] |
Source
Source(2):