ID: ALA3817929
Chembl Id: CHEMBL3817929
Cas Number: 1446140-97-1
PubChem CID: 67832415
Max Phase: Preclinical
Molecular Formula: C8H5NO3
Molecular Weight: 163.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=C\c1ccoc1)C(=O)O
Standard InChI: InChI=1S/C8H5NO3/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3+
Standard InChI Key: QSMBMDUBGAVDIF-XVNBXDOJSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 163.13 | Molecular Weight (Monoisotopic): 163.0269 | AlogP: 1.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.23 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.33 | CX Basic pKa: ┄ | CX LogP: 1.09 | CX LogD: -2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.53 | Np Likeness Score: 0.21 |
| 1. Vivier D, Bennis K, Lesage F, Ducki S.. (2016) Perspectives on the Two-Pore Domain Potassium Channel TREK-1 (TWIK-Related K(+) Channel 1). A Novel Therapeutic Target?, 59 (11): [PMID:26588045] [10.1021/acs.jmedchem.5b00671] |
| 2. Vivier D, Soussia IB, Rodrigues N, Lolignier S, Devilliers M, Chatelain FC, Prival L, Chapuy E, Bourdier G, Bennis K, Lesage F, Eschalier A, Busserolles J, Ducki S.. (2017) Development of the First Two-Pore Domain Potassium Channel TWIK-Related K+ Channel 1-Selective Agonist Possessing in Vivo Antinociceptive Activity., 60 (3): [PMID:28051863] [10.1021/acs.jmedchem.6b01285] |
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