ID: ALA52446
Chembl Id: CHEMBL52446
PubChem CID: 10376922
Max Phase: Preclinical
Molecular Formula: C14H10N2S
Molecular Weight: 238.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2ccc3[nH]c4ccccc4c3c2s1
Standard InChI: InChI=1S/C14H10N2S/c1-8-15-12-7-6-11-13(14(12)17-8)9-4-2-3-5-10(9)16-11/h2-7,16H,1H3
Standard InChI Key: WGGPDEXLOPDXES-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 238.31 | Molecular Weight (Monoisotopic): 238.0565 | AlogP: 4.24 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.76 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 17 | QED Weighted: 0.49 | Np Likeness Score: -0.83 |
| 1. Ostrovidov S, Franck P, Joseph D, Martarello L, Kirsch G, Belleville F, Nabet P, Dousset B.. (2000) Screening of new antioxidant molecules using flow cytometry., 43 (9): [PMID:10794693] [10.1021/jm991019j] |
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