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trans-N-[1-(4-aminocyclohexyl)sulfonyl-4-piperidyl]-5-cyclopropyl-isoxazole-3-carboxamide ID: ALA4573978
Chembl Id: CHEMBL4573978
Max Phase: Preclinical
Molecular Formula: C18H28N4O4S
Molecular Weight: 396.51
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: N[C@H]1CC[C@H](S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
Standard InChI: InChI=1S/C18H28N4O4S/c19-13-3-5-15(6-4-13)27(24,25)22-9-7-14(8-10-22)20-18(23)16-11-17(26-21-16)12-1-2-12/h11-15H,1-10,19H2,(H,20,23)/t13-,15-
Standard InChI Key: RWIMJVNJGHMMOP-CTYIDZIISA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 396.51Molecular Weight (Monoisotopic): 396.1831AlogP: 1.35#Rotatable Bonds: 5Polar Surface Area: 118.53Molecular Species: BASEHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.51CX Basic pKa: 10.15CX LogP: -0.22CX LogD: -2.79Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.78Np Likeness Score: -1.68
References 1. Su DS, Qu J, Schulz M, Blackledge CW, Yu H, Zeng J, Burgess J, Reif A, Stern M, Nagarajan R, Pappalardi MB, Wong K, Graves AP, Bonnette W, Wang L, Elkins P, Knapp-Reed B, Carson JD, McHugh C, Mohammad H, Kruger R, Luengo J, Heerding DA, Creasy CL.. (2020) Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors., 11 (2): [PMID:32071679 ] [10.1021/acsmedchemlett.9b00493 ]