ID: ALA124513
Max Phase: Preclinical
Molecular Formula: C7H11NO4
Molecular Weight: 173.17
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Piperidine-2,6-Dicarboxylic Acid
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1
Standard InChI: InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+
Standard InChI Key: SOOPBZRXJMNXTF-SYDPRGILSA-N
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| Natural Product: Yes | 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: 173.17 | Molecular Weight (Monoisotopic): 173.0688 | AlogP: -0.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.17 | CX Basic pKa: 2.44 | CX LogP: -2.69 | CX LogD: -5.90 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.53 | Np Likeness Score: 0.53 |
| 1. Couper L, McKendrick JE, Robins DJ, Chrystal EJ. (1994) Pyridine and piperidine derivatives as inhibitors of dihydrodipicolinic acid synthase, a key enzyme in the diaminopimelate pathway to l-lysine, 4 (19): [10.1016/0960-894X(94)85023-2] |
| 2. Madsen U, Brehm L, Schaumburg K, Jørgensen FS, Krogsgaard-Larsen P.. (1990) Relationship between structure, conformational flexibility, and biological activity of agonists and antagonists at the N-methyl-D-aspartic acid subtype of excitatory amino acid receptors., 33 (1): [PMID:1967316] [10.1021/jm00163a060] |
| 3. Mitsakos V, Dobson RC, Pearce FG, Devenish SR, Evans GL, Burgess BR, Perugini MA, Gerrard JA, Hutton CA.. (2008) Inhibiting dihydrodipicolinate synthase across species: towards specificity for pathogens?, 18 (2): [PMID:18054225] [10.1016/j.bmcl.2007.11.026] |
Source(1):
