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ID: ALA1574509
Max Phase: Preclinical
Molecular Formula: C11H9ClN2OS
Molecular Weight: 252.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ncc(C(=O)c2ccc(Cl)cc2)s1
Standard InChI: InChI=1S/C11H9ClN2OS/c1-13-11-14-6-9(16-11)10(15)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)
Standard InChI Key: CIWPDPHKRCENFN-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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TAR DNA-binding protein 43 40113 Activities
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Prion protein 409 Activities
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Muscleblind-like protein 1 34431 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 252.73 | Molecular Weight (Monoisotopic): 252.0124 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.38 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.85 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):