ID: ALA2289301
Chembl Id: CHEMBL2289301
PubChem CID: 15611988
Max Phase: Preclinical
Molecular Formula: C15H16N2O6
Molecular Weight: 320.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
Standard InChI: InChI=1S/C15H16N2O6/c1-4-22-9-6-5-7-10(13(9)14(18)19)23-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)
Standard InChI Key: WAINREHATCVFJU-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: 320.30 | Molecular Weight (Monoisotopic): 320.1008 | AlogP: 2.38 | #Rotatable Bonds: 7 |
| 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: 2.96 | CX LogD: -0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -0.57 |
| 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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