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MRL-SYKi ID: ALA3685796
Max Phase: Preclinical
Molecular Formula: C24H28N4O3S
Molecular Weight: 452.58
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cc(Nc2nccc(C)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
Standard InChI: InChI=1S/C24H28N4O3S/c1-14-9-16(11-17(10-14)28-22-25-8-6-15(2)27-22)19-12-26-21(32-19)24(31)7-5-18(20(29)30)23(3,4)13-24/h6,8-12,18,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t18-,24-/m1/s1
Standard InChI Key: OYKPWSZSBLRRPL-HOYKHHGWSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: YesParenteral: 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: 452.58Molecular Weight (Monoisotopic): 452.1882AlogP: 5.06#Rotatable Bonds: 5Polar Surface Area: 108.23Molecular Species: ACIDHBA: 7HBD: 3#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.59CX Basic pKa: 2.55CX LogP: 4.26CX LogD: 1.52Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.50Np Likeness Score: -0.45
References 1. (2014) Aminopyrimidines as SYK inhibitors, 2. SGC Frankfurt. (2021) Data for DCP probe MRL-SYKi, [10.6019/CHEMBL4507285 ] 3. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842 ] 4. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014 ] 5. EUbOPEN. (2023) Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897 ] 6. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307 ] 7. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743 ]