ID: ALA1393844
Chembl Id: CHEMBL1393844
PubChem CID: 2821592
Max Phase: Preclinical
Molecular Formula: C8H8N4O2S
Molecular Weight: 224.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc2nsnc2c1[N+](=O)[O-]
Standard InChI: InChI=1S/C8H8N4O2S/c1-11(2)6-4-3-5-7(10-15-9-5)8(6)12(13)14/h3-4H,1-2H3
Standard InChI Key: DREQNHIYBAZRBH-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 224.25 | Molecular Weight (Monoisotopic): 224.0368 | AlogP: 1.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.57 | Np Likeness Score: -2.12 |
| 1. PubChem BioAssay data set, |
Source(1):
