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(E)-5-((4-(4-(2-cyanovinyl)-2,6-difluorophenoxy)thieno[3,2-d]pyrimidin-2-yl)amino)picolinonitrile ID: ALA5281060
Chembl Id: CHEMBL5281060
Max Phase: Preclinical
Molecular Formula: C21H10F2N6OS
Molecular Weight: 432.42
Associated Items:
Names and Identifiers Canonical SMILES: N#C/C=C/c1cc(F)c(Oc2nc(Nc3ccc(C#N)nc3)nc3ccsc23)c(F)c1
Standard InChI: InChI=1S/C21H10F2N6OS/c22-15-8-12(2-1-6-24)9-16(23)18(15)30-20-19-17(5-7-31-19)28-21(29-20)27-14-4-3-13(10-25)26-11-14/h1-5,7-9,11H,(H,27,28,29)/b2-1+
Standard InChI Key: BGNPXGGRHSRKNJ-OWOJBTEDSA-N
Associated Targets(Human) 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: 432.42Molecular Weight (Monoisotopic): 432.0605AlogP: 5.31#Rotatable Bonds: 5Polar Surface Area: 107.51Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.29CX Basic pKa: 0.96CX LogP: 5.22CX LogD: 5.22Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.43Np Likeness Score: -1.43
References 1. Sun Y, Zhou Z, Feng D, Jing L, Zhao F, Wang Z, Zhang T, Lin H, Song H, De Clercq E, Pannecouque C, Zhan P, Liu X, Kang D.. (2022) Lead Optimization and Avoidance of Metabolic-perturbing Motif Developing Novel Diarylpyrimidines as Potent HIV-1 NNRTIs., 65 (23.0): [PMID:36411036 ] [10.1021/acs.jmedchem.2c00576 ]