ID: ALA1520753
Chembl Id: CHEMBL1520753
Cas Number: 69770-61-2
PubChem CID: 1477595
Max Phase: Preclinical
Molecular Formula: C11H8N2O4S
Molecular Weight: 264.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)nc1
Standard InChI: InChI=1S/C11H8N2O4S/c14-13(15)9-6-7-11(12-8-9)18(16,17)10-4-2-1-3-5-10/h1-8H
Standard InChI Key: NVIZNXXUBXUVGG-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: 264.26 | Molecular Weight (Monoisotopic): 264.0205 | AlogP: 1.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -1.88 |
| 1. PubChem BioAssay data set, |
Source(1):
