ID: ALA1508896
Chembl Id: CHEMBL1508896
PubChem CID: 901298
Max Phase: Preclinical
Molecular Formula: C10H8ClN3O4S
Molecular Weight: 301.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C10H8ClN3O4S/c1-13-6-12-9(14(15)16)10(13)19(17,18)8-4-2-7(11)3-5-8/h2-6H,1H3
Standard InChI Key: ICEKYCFEJRZFJO-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: 301.71 | Molecular Weight (Monoisotopic): 300.9924 | AlogP: 1.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
Source(1):
