ID: ALA2289300
Chembl Id: CHEMBL2289300
PubChem CID: 3612614
Max Phase: Preclinical
Molecular Formula: C14H14N2O6
Molecular Weight: 306.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1
Standard InChI: InChI=1S/C14H14N2O6/c1-19-8-5-4-6-9(12(8)13(17)18)22-14-15-10(20-2)7-11(16-14)21-3/h4-7H,1-3H3,(H,17,18)
Standard InChI Key: SOHDJKLQVRKHRC-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: 306.27 | Molecular Weight (Monoisotopic): 306.0852 | AlogP: 1.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.00 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 0.03 | CX LogP: 2.60 | CX LogD: -0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.33 |
| 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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