ID: ALA3581506
Chembl Id: CHEMBL3581506
Cas Number: 175202-40-1
PubChem CID: 2778719
Max Phase: Preclinical
Molecular Formula: C10H8N2OS
Molecular Weight: 204.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc(-c2ccccn2)s1
Standard InChI: InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)
Standard InChI Key: BPSZHKPVINNIBN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 204.25 | Molecular Weight (Monoisotopic): 204.0357 | AlogP: 1.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.67 | CX Basic pKa: 3.19 | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.81 | Np Likeness Score: -1.41 |
| 1. Dai R, Geders TW, Liu F, Park SW, Schnappinger D, Aldrich CC, Finzel BC.. (2015) Fragment-based exploration of binding site flexibility in Mycobacterium tuberculosis BioA., 58 (13): [PMID:26068403] [10.1021/acs.jmedchem.5b00092] |
| 2. Morreale FE, Bortoluzzi A, Chaugule VK, Arkinson C, Walden H, Ciulli A.. (2017) Allosteric Targeting of the Fanconi Anemia Ubiquitin-Conjugating Enzyme Ube2T by Fragment Screening., 60 (9): [PMID:28437106] [10.1021/acs.jmedchem.7b00147] |
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