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ID: ALA1326200
Max Phase: Preclinical
Molecular Formula: C12H15ClN2OS
Molecular Weight: 270.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CNC(=S)NC(=O)c1ccccc1Cl
Standard InChI: InChI=1S/C12H15ClN2OS/c1-8(2)7-14-12(17)15-11(16)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H2,14,15,16,17)
Standard InChI Key: KZCOXSRFCFUDTQ-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
microRNA 21 64692 Activities
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Cellular tumor antigen p53 48468 Activities
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Troponin, cardiac muscle 276 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 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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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: 270.79 | Molecular Weight (Monoisotopic): 270.0594 | AlogP: 2.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):