ID: ALA589756
Chembl Id: CHEMBL589756
PubChem CID: 25067492
Max Phase: Preclinical
Molecular Formula: C12H12N2O3
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nccn1CC(=O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C12H12N2O3/c1-8-13-4-5-14(8)7-12(17)9-2-3-10(15)11(16)6-9/h2-6,15-16H,7H2,1H3
Standard InChI Key: KSGAXVJQIURHFA-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 232.24 | Molecular Weight (Monoisotopic): 232.0848 | AlogP: 1.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.95 | CX Basic pKa: 7.18 | CX LogP: 0.37 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -0.76 |
| 1. Lanier M, Sergienko E, Simão AM, Su Y, Chung T, Millán JL, Cashman JR.. (2010) Design and synthesis of selective inhibitors of placental alkaline phosphatase., 18 (2): [PMID:20031422] [10.1016/j.bmc.2009.12.012] |
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