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ID: ALA1723260
Max Phase: Preclinical
Molecular Formula: C15H14ClN3OS
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1nc(Nc2ccccc2)sc1-c1ccc(O)cc1.[Cl-]
Standard InChI: InChI=1S/C15H13N3OS.ClH/c1-18-14(11-7-9-13(19)10-8-11)20-15(17-18)16-12-5-3-2-4-6-12;/h2-10H,1H3,(H,16,17);1H
Standard InChI Key: BBJGIPCZQWLFHT-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 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: 284.36 | Molecular Weight (Monoisotopic): 284.0852 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.58 | CX Basic pKa: | CX LogP: 1.15 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -0.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):