| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA79393
Max Phase: Preclinical
Molecular Formula: C12H13NO4
Molecular Weight: 235.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(C(=O)O)Cc2cc(C(=O)O)ccc2CN1
Standard InChI: InChI=1S/C12H13NO4/c1-12(11(16)17)5-9-4-7(10(14)15)2-3-8(9)6-13-12/h2-4,13H,5-6H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1
Standard InChI Key: KNMRLLNWZRQFSV-LBPRGKRZSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 6 361 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 235.24 | Molecular Weight (Monoisotopic): 235.0845 | AlogP: 0.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.63 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.19 | CX Basic pKa: 9.16 | CX LogP: -1.18 | CX LogD: -4.41 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 0.67 |
References
| 1. Ma D, Ma Z, Kozikowski AP, Pshenichkin S, Wroblewski JT.. (1998) Synthesis and biological evaluation of two analogues of (S)-alpha-methyl-3-carboxyphenylalanine., 8 (18): [PMID:9873559] [10.1016/s0960-894x(98)00409-0] |
Source
Source(1):