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N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]morpholine-4-carboxamide ID: ALA470159
Max Phase: Preclinical
Molecular Formula: C17H21N3O2S
Molecular Weight: 331.44
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cc(C)c(-c2csc(NC(=O)N3CCOCC3)n2)c(C)c1
Standard InChI: InChI=1S/C17H21N3O2S/c1-11-8-12(2)15(13(3)9-11)14-10-23-16(18-14)19-17(21)20-4-6-22-7-5-20/h8-10H,4-7H2,1-3H3,(H,18,19,21)
Standard InChI Key: VRXAOORRMVWVJI-UHFFFAOYSA-N
Associated Targets(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
Properties Molecular Weight: 331.44Molecular Weight (Monoisotopic): 331.1354AlogP: 3.60#Rotatable Bonds: 2Polar Surface Area: 54.46Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.77CX Basic pKa: CX LogP: 4.02CX LogD: 3.88Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.91Np Likeness Score: -2.06
References 1. Qiu XL, Li G, Wu G, Zhu J, Zhou L, Chen PL, Chamberlin AR, Lee WH.. (2009) Synthesis and biological evaluation of a series of novel inhibitor of Nek2/Hec1 analogues., 52 (6): [PMID:19243176 ] [10.1021/jm8015969 ]
