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1-(2-(6-(pentan-3-yl)-2-(pyridin-4-yl)pyrimidin-4-yl)ethyl)-4-(4-(trifluoromethyl)benzyl)-1,4-diazepane ID: ALA5266338
Chembl Id: CHEMBL5266338
Max Phase: Preclinical
Molecular Formula: C29H36F3N5
Molecular Weight: 511.64
Associated Items:
Names and Identifiers Canonical SMILES: CCC(CC)c1cc(CCN2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc(-c2ccncc2)n1
Standard InChI: InChI=1S/C29H36F3N5/c1-3-23(4-2)27-20-26(34-28(35-27)24-10-13-33-14-11-24)12-17-36-15-5-16-37(19-18-36)21-22-6-8-25(9-7-22)29(30,31)32/h6-11,13-14,20,23H,3-5,12,15-19,21H2,1-2H3
Standard InChI Key: ZRSQFDFQUQRMMN-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 511.64Molecular Weight (Monoisotopic): 511.2923AlogP: 6.21#Rotatable Bonds: 9Polar Surface Area: 45.15Molecular Species: BASEHBA: 5HBD: ┄#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 8.65CX LogP: 6.18CX LogD: 4.90Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.34Np Likeness Score: -1.32
References 1. Buroni S, Makarov V, Scoffone VC, Trespidi G, Riccardi G, Chiarelli LR.. (2020) The cell division protein FtsZ as a cellular target to hit cystic fibrosis pathogens., 190 [PMID:32066012 ] [10.1016/j.ejmech.2020.112132 ]