ID: ALA4529996
Chembl Id: CHEMBL4529996
PubChem CID: 155545953
Max Phase: Preclinical
Molecular Formula: C11H12N2O3
Molecular Weight: 220.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)/C(=N/Nc1ccc(C)cc1)C(=O)O
Standard InChI: InChI=1S/C11H12N2O3/c1-7-3-5-9(6-4-7)12-13-10(8(2)14)11(15)16/h3-6,12H,1-2H3,(H,15,16)/b13-10-
Standard InChI Key: BQBPASAKGBNHGH-RAXLEYEMSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 220.23 | Molecular Weight (Monoisotopic): 220.0848 | AlogP: 1.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.76 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.49 | CX Basic pKa: ┄ | CX LogP: 2.98 | CX LogD: 0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.46 | Np Likeness Score: -0.77 |
| 1. Khudina OG, Makhaeva GF, Elkina NA, Boltneva NP, Serebryakova OG, Shchegolkov EV, Rudakova EV, Lushchekina SV, Burgart YV, Bachurin SO, Richardson RJ, Saloutin VI.. (2019) Synthesis of 2-arylhydrazinylidene-3-oxo-4,4,4-trifluorobutanoic acids as new selective carboxylesterase inhibitors and radical scavengers., 29 (23): [PMID:31640885] [10.1016/j.bmcl.2019.126716] |
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