ID: ALA2207147
Chembl Id: CHEMBL2207147
Cas Number: 23506-38-9
PubChem CID: 13265656
Max Phase: Preclinical
Molecular Formula: C13H16N2O4
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C13H16N2O4/c1-9(16)15-11(13(19)14-8-12(17)18)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t11-/m0/s1
Standard InChI Key: XCPSYFXODSNYLB-NSHDSACASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 264.28 | Molecular Weight (Monoisotopic): 264.1110 | AlogP: -0.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.90 | CX Basic pKa: ┄ | CX LogP: -0.21 | CX LogD: -3.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -0.16 |
| 1. Morris KM, Cao F, Onagi H, Altamore TM, Gamble AB, Easton CJ.. (2012) Prohormone-substrate peptide sequence recognition by peptidylglycine α-amidating monooxygenase and its reflection in increased glycolate inhibitor potency., 22 (23): [PMID:23084901] [10.1016/j.bmcl.2012.10.004] |
| 2. Cao F, Gamble AB, Kim H, Onagi H, Gresser MJ, Kerr J, Easton CJ. (2011) Potent and selective inhibitors of human peptidylglycine -amidating monooxygenase, 2 (8): [10.1039/C1MD00079A] |
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