ID: ALA1706128
Chembl Id: CHEMBL1706128
Cas Number: 98953-29-8
PubChem CID: 260346
Max Phase: Preclinical
Molecular Formula: C9H10N2O3
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C(=O)Cc1cccnn1
Standard InChI: InChI=1S/C9H10N2O3/c1-2-14-9(13)8(12)6-7-4-3-5-10-11-7/h3-5H,2,6H2,1H3
Standard InChI Key: GEMVXGZBNSVVGD-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 194.19 | Molecular Weight (Monoisotopic): 194.0691 | AlogP: 0.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.46 | CX Basic pKa: 1.93 | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.50 | Np Likeness Score: -0.97 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
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