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5-bromo-3-(pyrimidin-5-yl)-1H-pyrazolo[3,4-b]pyridine ID: ALA4878373
PubChem CID: 156702157
Max Phase: Preclinical
Molecular Formula: C10H6BrN5
Molecular Weight: 276.10
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Brc1cnc2[nH]nc(-c3cncnc3)c2c1
Standard InChI: InChI=1S/C10H6BrN5/c11-7-1-8-9(6-2-12-5-13-3-6)15-16-10(8)14-4-7/h1-5H,(H,14,15,16)
Standard InChI Key: IWKXRJPFGFPNMH-UHFFFAOYSA-N
Molfile:
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
12.1657 -20.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1645 -21.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8726 -21.7408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8708 -20.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5794 -20.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5796 -21.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3626 -21.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8463 -20.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3622 -20.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4578 -20.1039 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
14.6143 -19.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4149 -19.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6673 -18.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1200 -17.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3171 -18.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0685 -18.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
1 10 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
9 11 1 0
M END 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: 276.10Molecular Weight (Monoisotopic): 274.9807AlogP: 2.18#Rotatable Bonds: 1Polar Surface Area: 67.35Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.58CX Basic pKa: 1.42CX LogP: 1.32CX LogD: 1.32Aromatic Rings: 3Heavy Atoms: 16QED Weighted: 0.74Np Likeness Score: -1.54
References 1. Park A, Hwang J, Lee JY, Heo EJ, Na YJ, Kang S, Jeong KS, Kim KY, Shin SJ, Lee H.. (2021) Synthesis of novel 1H-Pyrazolo[3,4-b]pyridine derivatives as DYRK 1A/1B inhibitors., 47 [PMID:34182093 ] [10.1016/j.bmcl.2021.128226 ]