ID: ALA5220004
Chembl Id: CHEMBL5220004
PubChem CID: 168298861
Max Phase: Preclinical
Molecular Formula: C14H8N4O2S
Molecular Weight: 296.31
Associated Items:
Canonical SMILES: N#Cc1ccsc1/N=C/c1c[nH]c2cccc([N+](=O)[O-])c12
Standard InChI: InChI=1S/C14H8N4O2S/c15-6-9-4-5-21-14(9)17-8-10-7-16-11-2-1-3-12(13(10)11)18(19)20/h1-5,7-8,16H/b17-8+
Standard InChI Key: KKUSUMOPBHTFND-CAOOACKPSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 296.31 | Molecular Weight (Monoisotopic): 296.0368 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.16 | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -1.53 |
| 1. Duvauchelle V, Meffre P, Benfodda Z.. (2022) Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery., 238 [PMID:35696863] [10.1016/j.ejmech.2022.114502] |
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