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ID: ALA2144749
Max Phase: Preclinical
Molecular Formula: C12H12N2OS
Molecular Weight: 232.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1cccc(-c2ccc(C(C)=O)s2)n1
Standard InChI: InChI=1S/C12H12N2OS/c1-8(15)10-6-7-11(16-10)9-4-3-5-12(13-2)14-9/h3-7H,1-2H3,(H,13,14)
Standard InChI Key: IJKWWTNHBQXTKO-UHFFFAOYSA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 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: 232.31 | Molecular Weight (Monoisotopic): 232.0670 | AlogP: 3.05 | #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: 4.82 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):