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(R)-2-(6-fluoro-1-(4-(1-methyl-1H-pyrazol-5-yl)-6-(3-methylmorpholino)pyrimidin-2-yl)-1H-benzo[d]imidazol-2-ylamino)ethanol ID: ALA5199854
Chembl Id: CHEMBL5199854
PubChem CID: 168291685
Max Phase: Preclinical
Molecular Formula: C22H25FN8O2
Molecular Weight: 452.49
Associated Items:
Names and Identifiers Canonical SMILES: C[C@@H]1COCCN1c1cc(-c2ccnn2C)nc(-n2c(NCCO)nc3ccc(F)cc32)n1
Standard InChI: InChI=1S/C22H25FN8O2/c1-14-13-33-10-8-30(14)20-12-17(18-5-6-25-29(18)2)27-22(28-20)31-19-11-15(23)3-4-16(19)26-21(31)24-7-9-32/h3-6,11-12,14,32H,7-10,13H2,1-2H3,(H,24,26)/t14-/m1/s1
Standard InChI Key: VAEPLANRVIWDOY-CQSZACIVSA-N
Associated Targets(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: 452.49Molecular Weight (Monoisotopic): 452.2085AlogP: 1.98#Rotatable Bonds: 6Polar Surface Area: 106.15Molecular Species: NEUTRALHBA: 10HBD: 2#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.63CX LogP: 2.79CX LogD: 2.78Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.61
References 1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z.. (2022) Recent advances in DDR (DNA damage response) inhibitors for cancer therapy., 230 [PMID:35051747 ] [10.1016/j.ejmech.2022.114109 ]