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5-((5-(((2,2-Diphenylethyl)amino)methyl)-4-methylthiophen-3-yl)methyl)-2-methylpyrimidin-4-amine ID: ALA4284640
Chembl Id: CHEMBL4284640
PubChem CID: 145992588
Max Phase: Preclinical
Molecular Formula: C26H28N4S
Molecular Weight: 428.61
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncc(Cc2csc(CNCC(c3ccccc3)c3ccccc3)c2C)c(N)n1
Standard InChI: InChI=1S/C26H28N4S/c1-18-23(13-22-14-29-19(2)30-26(22)27)17-31-25(18)16-28-15-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,14,17,24,28H,13,15-16H2,1-2H3,(H2,27,29,30)
Standard InChI Key: LDEJPXRNAGKYTH-UHFFFAOYSA-N
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: 428.61Molecular Weight (Monoisotopic): 428.2035AlogP: 5.25#Rotatable Bonds: 8Polar Surface Area: 63.83Molecular Species: BASEHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.83CX LogP: 5.95CX LogD: 3.54Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.40Np Likeness Score: -0.61
References 1. Swier LJYM, Monjas L, Reeßing F, Oudshoorn RC, Aisyah, Primke T, Bakker MM, van Olst E, Ritschel T, Faustino I, Marrink SJ, Hirsch AKH, Slotboom DJ.. (2017) Insight into the complete substrate-binding pocket of ThiT by chemical and genetic mutations., 8 (5): [PMID:30108823 ] [10.1039/C7MD00079K ]