ID: ALA2289062
Chembl Id: CHEMBL2289062
PubChem CID: 14678383
Max Phase: Preclinical
Molecular Formula: C15H14N2O7
Molecular Weight: 334.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
Standard InChI: InChI=1S/C15H14N2O7/c1-21-10-7-11(22-2)17-15(16-10)24-9-6-4-5-8(14(20)23-3)12(9)13(18)19/h4-7H,1-3H3,(H,18,19)
Standard InChI Key: AWLISJDPBNXEIO-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: 334.28 | Molecular Weight (Monoisotopic): 334.0801 | AlogP: 1.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.07 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.52 | CX Basic pKa: 0.03 | CX LogP: 2.76 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.40 |
| 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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