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SID47196841 ID: ALA1404283
Chembl Id: CHEMBL1404283
PubChem CID: 935549
Max Phase: Preclinical
Molecular Formula: C19H16N2O2S
Molecular Weight: 336.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
Standard InChI: InChI=1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23)
Standard InChI Key: QPMFXKLDLDBXFX-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 336.42Molecular Weight (Monoisotopic): 336.0932AlogP: 4.44#Rotatable Bonds: 5Polar Surface Area: 63.08Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.13CX Basic pKa: 3.21CX LogP: 4.46CX LogD: 1.68Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.55Np Likeness Score: -1.37
References 1. PubChem BioAssay data set, 2. Cervi G, Magnaghi P, Asa D, Avanzi N, Badari A, Borghi D, Caruso M, Cirla A, Cozzi L, Felder E, Galvani A, Gasparri F, Lomolino A, Magnuson S, Malgesini B, Motto I, Pasi M, Rizzi S, Salom B, Sorrentino G, Troiani S, Valsasina B, O'Brien T, Isacchi A, Donati D, D'Alessio R.. (2014) Discovery of 2-(cyclohexylmethylamino)pyrimidines as a new class of reversible valosine containing protein inhibitors., 57 (24): [PMID:25474526 ] [10.1021/jm501313x ]
