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(S)-1-cyano-N-(5-phenylthiazol-2-yl)pyrrolidine-3-carboxamide ID: ALA5169766
Chembl Id: CHEMBL5169766
PubChem CID: 118980596
Max Phase: Preclinical
Molecular Formula: C15H14N4OS
Molecular Weight: 298.37
Associated Items:
Names and Identifiers Canonical SMILES: N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
Standard InChI: InChI=1S/C15H14N4OS/c16-10-19-7-6-12(9-19)14(20)18-15-17-8-13(21-15)11-4-2-1-3-5-11/h1-5,8,12H,6-7,9H2,(H,17,18,20)/t12-/m0/s1
Standard InChI Key: DPOQOSJMDTZFOR-LBPRGKRZSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 298.37Molecular Weight (Monoisotopic): 298.0888AlogP: 2.55#Rotatable Bonds: 3Polar Surface Area: 69.02Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.96CX Basic pKa: ┄CX LogP: 2.38CX LogD: 2.28Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.88Np Likeness Score: -1.77
References 1. Panyain N, Godinat A, Thawani AR, Lachiondo-Ortega S, Mason K, Elkhalifa S, Smith LM, Harrigan JA, Tate EW.. (2021) Activity-based protein profiling reveals deubiquitinase and aldehyde dehydrogenase targets of a cyanopyrrolidine probe., 12 (11.0): [PMID:34820624 ] [10.1039/D1MD00218J ]
