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2-(cyclobutylmethyl)-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one ID: ALA5287283
Max Phase: Preclinical
Molecular Formula: C29H36N8O2
Molecular Weight: 528.66
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(CC5CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
Standard InChI: InChI=1S/C29H36N8O2/c1-29(2,39)24-8-5-9-25(32-24)37-26-23(27(38)36(37)19-20-6-4-7-20)18-30-28(33-26)31-21-10-12-22(13-11-21)35-16-14-34(3)15-17-35/h5,8-13,18,20,39H,4,6-7,14-17,19H2,1-3H3,(H,30,31,33)
Standard InChI Key: QTVNJKDDNWPPBS-UHFFFAOYSA-N
Molfile:
RDKit 2D
39 44 0 0 0 0 0 0 0 0999 V2000
4.2267 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8141 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 0.6572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 2.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 -0.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 -0.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 1.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 2.3072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 2.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 2.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 1.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 -0.0102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 -2.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 -0.9664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 1.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8417 -2.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4252 -2.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 1 0
11 10 1 0
11 12 1 0
13 12 2 0
14 13 1 0
15 14 1 0
15 16 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 18 1 0
21 20 1 0
15 21 1 0
22 14 2 0
23 22 1 0
11 23 2 0
24 9 2 0
6 25 2 0
24 25 1 0
26 7 1 0
3 26 1 0
27 26 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
32 31 1 0
33 31 1 0
33 27 2 0
1 34 1 0
35 34 1 0
36 35 1 0
1 36 1 0
32 37 1 0
32 38 1 0
32 39 1 0
M END 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: 528.66Molecular Weight (Monoisotopic): 528.2961AlogP: 3.50#Rotatable Bonds: 7Polar Surface Area: 104.34Molecular Species: NEUTRALHBA: 10HBD: 2#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.69CX Basic pKa: 7.96CX LogP: 3.54CX LogD: 2.87Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.38Np Likeness Score: -1.20
References 1. Guler S, DiPoto MC, Crespo A, Caldwell R, Doerfel B, Grossmann N, Ho K, Huck B, Jones CC, Lan R, Musil D, Potnick J, Schilke H, Sherer B, Simon S, Sirrenberg C, Zhang Z, Liu-Bujalski L.. (2023) Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression., 14 (5): [PMID:37197456 ] [10.1021/acsmedchemlett.2c00481 ]