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ID: ALA1352451
Max Phase: Preclinical
Molecular Formula: C9H10ClN3O2S
Molecular Weight: 223.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC(Cc1cccc2nsnc12)C(=O)O
Standard InChI: InChI=1S/C9H9N3O2S.ClH/c10-6(9(13)14)4-5-2-1-3-7-8(5)12-15-11-7;/h1-3,6H,4,10H2,(H,13,14);1H
Standard InChI Key: DFIODGCHCAEPDI-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 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)
ampC Beta-lactamase AmpC (62480 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 223.26 | Molecular Weight (Monoisotopic): 223.0415 | AlogP: 0.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.10 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.76 | CX Basic pKa: 9.31 | CX LogP: -1.04 | CX LogD: -1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -0.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):