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N-(3-(5-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)phenyl)acetamide ID: ALA4871570
PubChem CID: 164622021
Max Phase: Preclinical
Molecular Formula: C22H20N4O3
Molecular Weight: 388.43
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2cnc3[nH]nc(-c4cccc(NC(C)=O)c4)c3c2)cc1OC
Standard InChI: InChI=1S/C22H20N4O3/c1-13(27)24-17-6-4-5-15(9-17)21-18-10-16(12-23-22(18)26-25-21)14-7-8-19(28-2)20(11-14)29-3/h4-12H,1-3H3,(H,24,27)(H,23,25,26)
Standard InChI Key: JOCUCEXJBMSIMH-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
29.8467 -13.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8456 -14.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5536 -14.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.5518 -12.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2604 -13.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2607 -14.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0437 -14.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.5274 -13.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.0432 -13.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2953 -12.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0959 -12.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3483 -11.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8011 -10.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9982 -10.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7496 -11.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1410 -12.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1421 -12.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4351 -11.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7265 -12.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7294 -12.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4369 -13.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0232 -13.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3140 -12.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0182 -11.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0169 -10.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1477 -11.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.6944 -11.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4938 -11.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4417 -12.5043 0.0000 O 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
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
9 10 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
1 16 1 0
20 22 1 0
22 23 1 0
19 24 1 0
24 25 1 0
12 26 1 0
26 27 1 0
27 28 1 0
27 29 2 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: 388.43Molecular Weight (Monoisotopic): 388.1535AlogP: 4.27#Rotatable Bonds: 5Polar Surface Area: 89.13Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.13CX Basic pKa: 1.82CX LogP: 3.05CX LogD: 3.05Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.53Np Likeness Score: -1.19
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 ]