ID: ALA1486877
Chembl Id: CHEMBL1486877
Cas Number: 862829-10-5
PubChem CID: 6852042
Max Phase: Preclinical
Molecular Formula: C8H6N4O4S
Molecular Weight: 254.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncoc1C(=O)Nc1ncc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C8H6N4O4S/c1-4-6(16-3-10-4)7(13)11-8-9-2-5(17-8)12(14)15/h2-3H,1H3,(H,9,11,13)
Standard InChI Key: OFWUTLYOGLOZID-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: 254.23 | Molecular Weight (Monoisotopic): 254.0110 | AlogP: 1.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.83 | CX Basic pKa: ┄ | CX LogP: 0.51 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -2.31 |
| 1. PubChem BioAssay data set, |
Source(1):
