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N-((1R,3S)-3-((2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl)amino)cyclohexyl)-2-morpholinoacetamide ID: ALA3317985
Chembl Id: CHEMBL3317985
PubChem CID: 118708557
Max Phase: Preclinical
Molecular Formula: C23H27ClFN7O2
Molecular Weight: 487.97
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CN1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
Standard InChI: InChI=1S/C23H27ClFN7O2/c24-14-8-17-18(11-27-21(17)26-10-14)22-28-12-19(25)23(31-22)30-16-3-1-2-15(9-16)29-20(33)13-32-4-6-34-7-5-32/h8,10-12,15-16H,1-7,9,13H2,(H,26,27)(H,29,33)(H,28,30,31)/t15-,16+/m1/s1
Standard InChI Key: BCFLFRBCKLTLPY-CVEARBPZSA-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: 487.97Molecular Weight (Monoisotopic): 487.1899AlogP: 2.98#Rotatable Bonds: 6Polar Surface Area: 108.06Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.66CX Basic pKa: 5.49CX LogP: 2.20CX LogD: 2.19Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.49Np Likeness Score: -1.66
References 1. Clark MP, Ledeboer MW, Davies I, Byrn RA, Jones SM, Perola E, Tsai A, Jacobs M, Nti-Addae K, Bandarage UK, Boyd MJ, Bethiel RS, Court JJ, Deng H, Duffy JP, Dorsch WA, Farmer LJ, Gao H, Gu W, Jackson K, Jacobs DH, Kennedy JM, Ledford B, Liang J, Maltais F, Murcko M, Wang T, Wannamaker MW, Bennett HB, Leeman JR, McNeil C, Taylor WP, Memmott C, Jiang M, Rijnbrand R, Bral C, Germann U, Nezami A, Zhang Y, Salituro FG, Bennani YL, Charifson PS.. (2014) Discovery of a novel, first-in-class, orally bioavailable azaindole inhibitor (VX-787) of influenza PB2., 57 (15): [PMID:25019388 ] [10.1021/jm5007275 ]