ID: ALA72157
Chembl Id: CHEMBL72157
PubChem CID: 44312783
Max Phase: Preclinical
Molecular Formula: C12H13NO4
Molecular Weight: 235.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(C(=O)O)[C@@H]1[C@H](C(=O)O)[C@H]1c1ccccc1
Standard InChI: InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8-,9+,10?/m0/s1
Standard InChI Key: IFLWVSHRWAIVQF-IZJGZUANSA-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: 235.24 | Molecular Weight (Monoisotopic): 235.0845 | AlogP: 0.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.03 | CX Basic pKa: 9.57 | CX LogP: -1.83 | CX LogD: -4.74 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 0.60 |
| 1. Pellicciari R, Marinozzi M, Costantino G, Natalini B, Moroni F, Pellegrini-Giampietro D.. (1999) (2R,1'S,2'R,3'S)-2-(2'-Carboxy-3'-phenylcyclopropyl)glycine (PCCG-13), the first potent and selective competitive antagonist of phospholipase D-coupled metabotropic glutamate receptors: asymmetric synthesis and preliminary biological properties., 42 (14): [PMID:10411492] [10.1021/jm990128v] |
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