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ID: ALA1990716
Max Phase: Preclinical
Molecular Formula: C9H9Cl2N3OS
Molecular Weight: 278.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(O)/C=N/C(=S)Nc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C9H9Cl2N3OS/c1-14(15)5-12-9(16)13-8-3-2-6(10)4-7(8)11/h2-5,15H,1H3,(H,13,16)/b12-5+
Standard InChI Key: ZJEXCBOQBXDYQW-LFYBBSHMSA-N
Associated Targets(Human)
HTT Tchem Huntingtin (19182 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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FTL Ferritin light chain (43324 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 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
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Properties
| Molecular Weight: 278.16 | Molecular Weight (Monoisotopic): 276.9843 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.86 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 0.73 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.38 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):