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N-[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl]-3-(4-fluorophenyl)prop-2-enamide
ID: ALA4442582
Chembl Id: CHEMBL4442582
PubChem CID: 46931051
Max Phase: Preclinical
Molecular Formula: C16H19FN2O4S
Molecular Weight: 354.40
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C(=O)CNC(=O)/C=C/c1ccc(F)cc1)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C16H19FN2O4S/c1-19(14-8-9-24(22,23)11-14)16(21)10-18-15(20)7-4-12-2-5-13(17)6-3-12/h2-7,14H,8-11H2,1H3,(H,18,20)/b7-4+
Standard InChI Key: AQNDZAARMFKTKX-QPJJXVBHSA-N
Associated Targets(Human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 354.40 | Molecular Weight (Monoisotopic): 354.1050 | AlogP: 0.60 | #Rotatable Bonds: 5 |
Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.24 | CX Basic pKa: ┄ | CX LogP: -0.41 | CX LogD: -0.41 |
Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.82 |
References
1. (2015) Klf5 modulators, |