ID: ALA284115
Chembl Id: CHEMBL284115
Cas Number: 69169-58-0
PubChem CID: 10103145
Max Phase: Preclinical
Molecular Formula: C5H9NO2
Molecular Weight: 115.13
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-MeTACA | 4-amino-2-methylbut-2-enoic acid|CHEMBL284115|2-MeTACA|SCHEMBL22214|SCHEMBL17438080|BDBM50087274|AKOS006341839|(E)-4-amino-2-methylbut-2-enoic acid|trans-4-amino-2-methylbut-2-enoic acid|(2E)-4-amino-2-methylbut-2-enoic acid|EN300-306478|EN300-1666423|4-Amino-2-methyl-but-2-enoic acid (2-MeTACA)|69169-58-0
Canonical SMILES: C/C(=C\CN)C(=O)O
Standard InChI: InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h2H,3,6H2,1H3,(H,7,8)/b4-2+
Standard InChI Key: TVVRNFOZHWBSAV-DUXPYHPUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 115.13 | Molecular Weight (Monoisotopic): 115.0633 | AlogP: -0.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.40 | CX Basic pKa: 9.66 | CX LogP: -2.34 | CX LogD: -2.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.50 | Np Likeness Score: 1.77 |
| 1. Chebib M, Johnston GA.. (2000) GABA-Activated ligand gated ion channels: medicinal chemistry and molecular biology., 43 (8): [PMID:10780899] [10.1021/jm9904349] |
| 2. Kumar RJ, Chebib M, Hibbs DE, Kim HL, Johnston GA, Salam NK, Hanrahan JR.. (2008) Novel gamma-aminobutyric acid rho1 receptor antagonists; synthesis, pharmacological activity and structure-activity relationships., 51 (13): [PMID:18528996] [10.1021/jm7015842] |
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