ID: ALA166775
Chembl Id: CHEMBL166775
PubChem CID: 5311256
Max Phase: Preclinical
Molecular Formula: C21H25NO4
Molecular Weight: 355.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](C[C@@H](CCCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C21H25NO4/c22-19(21(25)26)14-17(20(23)24)12-7-13-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14,22H2,(H,23,24)(H,25,26)/t17-,19+/m1/s1
Standard InChI Key: DWLOVDOPFJPWNE-MJGOQNOKSA-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: 355.43 | Molecular Weight (Monoisotopic): 355.1784 | AlogP: 3.49 | #Rotatable Bonds: 10 |
| 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: 1.99 | CX Basic pKa: 9.53 | CX LogP: 1.64 | CX LogD: -1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: 0.41 |
| 1. Wermuth CG, Mann A, Schoenfelder A, Wright RA, Johnson BG, Burnett JP, Mayne NG, Schoepp DD.. (1996) (2S,4S)-2-amino-4-(4,4-diphenylbut-1-yl)- pentane-1,5-dioic acid: a potent and selective antagonist for metabotropic glutamate receptors negatively linked to adenylate cyclase., 39 (4): [PMID:8632404] [10.1021/jm9508144] |
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