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3-(3-(5-fluoro-4-(piperazin-1-yl)pyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazol-5-yl)isoxazole ID: ALA4849006
Chembl Id: CHEMBL4849006
PubChem CID: 86267519
Max Phase: Preclinical
Molecular Formula: C21H19F2N7O
Molecular Weight: 423.43
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCNCC3)n2)cc1-c1ccon1
Standard InChI: InChI=1S/C21H19F2N7O/c22-15-4-2-1-3-14(15)13-30-19(17-5-10-31-28-17)11-18(27-30)20-25-12-16(23)21(26-20)29-8-6-24-7-9-29/h1-5,10-12,24H,6-9,13H2
Standard InChI Key: GYVAATAOTQYJNF-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 423.43Molecular Weight (Monoisotopic): 423.1619AlogP: 2.73#Rotatable Bonds: 5Polar Surface Area: 84.90Molecular Species: BASEHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.68CX LogP: 3.78CX LogD: 2.48Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.53Np Likeness Score: -1.81
References 1. Rennie GR, Barden TC, Bernier SG, Carvalho A, Deming R, Germano P, Hudson C, Im GJ, Iyengar RR, Jia L, Jung J, Kim E, Lee TW, Mermerian A, Moore J, Nakai T, Perl NR, Tobin J, Zimmer DP, Renhowe PA.. (2021) Discovery of CYR715: A novel carboxylic acid-containing soluble guanylate cyclase stimulator., 40 [PMID:33662540 ] [10.1016/j.bmcl.2021.127886 ]