The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
NR162 ID: ALA4762515
Chembl Id: CHEMBL4762515
PubChem CID: 162659096
Max Phase: Preclinical
Molecular Formula: C23H28Br2N6O3
Molecular Weight: 596.32
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Br)ccc2Br)nc1NC1CCCC1
Standard InChI: InChI=1S/C23H28Br2N6O3/c24-16-6-7-19(25)15(12-16)13-27-22-28-14-18(20(30-22)29-17-4-1-2-5-17)21(32)26-8-3-9-31-10-11-34-23(31)33/h6-7,12,14,17H,1-5,8-11,13H2,(H,26,32)(H2,27,28,29,30)
Standard InChI Key: HOYFKJXFPMNFPM-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: YesParenteral: 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: 596.32Molecular Weight (Monoisotopic): 594.0590AlogP: 4.54#Rotatable Bonds: 10Polar Surface Area: 108.48Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.81CX Basic pKa: 5.76CX LogP: 4.36CX LogD: 4.35Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.35Np Likeness Score: -1.71
References 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842 ] 2. Russ N, Schröder M, Berger BT, Mandel S, Aydogan Y, Mauer S, Pohl C, Drewry DH, Chaikuad A, Müller S, Knapp S.. (2021) Design and Development of a Chemical Probe for Pseudokinase Ca2+ /calmodulin-Dependent Ser/Thr Kinase., 64 (19.0): [PMID:34543009 ] [10.1021/acs.jmedchem.1c00845 ] 3. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (NanoBRET), [10.6019/CHEMBL5058541 ] 4. EUbOPEN. (2022) ITC assay results for EUbOPEN Chemical Probe Library, [10.6019/CHEMBL5069381 ] 5. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121 ] 6. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307 ] 7. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743 ]
