ID: ALA2289319
Chembl Id: CHEMBL2289319
Cas Number: 123342-94-9
PubChem CID: 3386890
Max Phase: Preclinical
Molecular Formula: C14H14N2O4S
Molecular Weight: 306.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1
Standard InChI: InChI=1S/C14H14N2O4S/c1-8-5-4-6-9(12(8)13(17)18)21-14-15-10(19-2)7-11(16-14)20-3/h4-7H,1-3H3,(H,17,18)
Standard InChI Key: HOXZOOVSEXKIKG-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: 306.34 | Molecular Weight (Monoisotopic): 306.0674 | AlogP: 2.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.54 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.11 | CX Basic pKa: 1.54 | CX LogP: 3.80 | CX LogD: 0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.87 |
| 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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