ID: ALA3400971
Chembl Id: CHEMBL3400971
PubChem CID: 118728173
Max Phase: Preclinical
Molecular Formula: C10H13NO3
Molecular Weight: 195.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [11CH3]c1ccc(O)cc1C[C@H](N)C(=O)O
Standard InChI: InChI=1S/C10H13NO3/c1-6-2-3-8(12)4-7(6)5-9(11)10(13)14/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m0/s1/i1-1
Standard InChI Key: SPJQYZBNWVPMDM-UTDSSMFPSA-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: 195.22 | Molecular Weight (Monoisotopic): 195.0895 | AlogP: 0.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.55 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.13 | CX Basic pKa: 9.28 | CX LogP: -0.98 | CX LogD: -0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: 0.86 |
| 1. Kanazawa M, Ohba H, Iwazaki A, Kakiuchi T, Tsukada H.. (2015) Synthesis of 6-[(11)C]methyl-m-tyrosine ([(11)C]6MemTyr) for dopamine synthesis imaging in living brain using PET., 23 (4): [PMID:25596169] [10.1016/j.bmc.2014.12.061] |
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