ID: ALA1580845
Chembl Id: CHEMBL1580845
PubChem CID: 1909161
Max Phase: Preclinical
Molecular Formula: C15H9N3O5S
Molecular Weight: 343.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C15H9N3O5S/c19-13-11(8-10-6-7-12(24-10)18(22)23)14(20)17(15(21)16-13)9-4-2-1-3-5-9/h1-8H,(H,16,19,21)/b11-8+
Standard InChI Key: YUSHBRYZJAWKNT-DHZHZOJOSA-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: 343.32 | Molecular Weight (Monoisotopic): 343.0263 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.56 | CX Basic pKa: ┄ | CX LogP: 2.68 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: -2.02 |
| 1. PubChem BioAssay data set, |
Source(1):
