ID: ALA2289060
Chembl Id: CHEMBL2289060
PubChem CID: 76323916
Max Phase: Preclinical
Molecular Formula: C13H11N3O6S
Molecular Weight: 337.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1
Standard InChI: InChI=1S/C13H11N3O6S/c1-21-9-6-10(22-2)15-13(14-9)23-8-5-3-4-7(16(19)20)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
Standard InChI Key: KPDIMNDFNNAMSO-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: 337.31 | Molecular Weight (Monoisotopic): 337.0369 | AlogP: 2.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.68 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.65 | CX Basic pKa: 0.18 | CX LogP: 1.96 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -1.15 |
| 1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T. (1996) Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids, 21 (3): [10.1584/jpestics.21.293] |
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