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(R)-2-Allyl-1-(7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-((1-methyl-4-(4-methylpiperazin-1-yl)-1H-indol-6-yl)amino)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one ID: ALA4856253
PubChem CID: 164611881
Max Phase: Preclinical
Molecular Formula: C32H37N9O2
Molecular Weight: 579.71
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=CCn1c(=O)c2cnc(Nc3cc(N4CCN(C)CC4)c4ccn(C)c4c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
Standard InChI: InChI=1S/C32H37N9O2/c1-5-12-40-30(42)24-20-33-31(36-29(24)41(40)27-8-7-21-9-11-32(43,6-2)28(21)35-27)34-22-18-25-23(10-13-38(25)4)26(19-22)39-16-14-37(3)15-17-39/h5,7-8,10,13,18-20,43H,1,6,9,11-12,14-17H2,2-4H3,(H,33,34,36)/t32-/m1/s1
Standard InChI Key: YCJRKXQUAGNADJ-JGCGQSQUSA-N
Molfile:
RDKit 2D
43 49 0 0 0 0 0 0 0 0999 V2000
10.6221 -14.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2120 -15.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0321 -15.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 -13.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4992 -12.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -11.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 -13.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9283 -12.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6395 -13.1206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6347 -11.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 -11.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3542 -11.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3548 -12.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1400 -12.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6220 -12.2954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 -11.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 -10.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4464 -12.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8600 -11.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6845 -11.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 -13.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8398 -14.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0974 -15.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1977 -13.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4540 -14.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9073 -15.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3250 -16.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1343 -15.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4504 -15.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 -11.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 -12.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 -11.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 -11.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -12.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 -12.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -13.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 -10.6478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5014 -10.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 -9.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 -8.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 -9.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -10.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 -8.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
31 4 1 0
4 5 2 0
5 6 1 0
6 30 2 0
5 7 1 0
7 8 1 0
8 9 2 0
9 13 1 0
12 10 1 0
10 11 2 0
11 8 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 12 1 0
16 17 2 0
15 18 1 0
18 19 1 0
19 20 2 0
21 22 2 0
22 23 1 0
23 26 2 0
25 24 2 0
24 21 1 0
14 21 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 2 1 0
2 25 1 0
3 29 1 0
32 30 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 31 1 0
35 36 1 0
30 37 1 0
37 38 1 0
37 42 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 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: 579.71Molecular Weight (Monoisotopic): 579.3070AlogP: 3.69#Rotatable Bonds: 7Polar Surface Area: 109.27Molecular Species: NEUTRALHBA: 11HBD: 2#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.07CX Basic pKa: 7.91CX LogP: 4.03CX LogD: 3.40Aromatic Rings: 5Heavy Atoms: 43QED Weighted: 0.28Np Likeness Score: -0.90
References 1. Huang PQ, Boren BC, Hegde SG, Liu H, Unni AK, Abraham S, Hopkins CD, Paliwal S, Samatar AA, Li J, Bunker KD.. (2021) Discovery of ZN-c3, a Highly Potent and Selective Wee1 Inhibitor Undergoing Evaluation in Clinical Trials for the Treatment of Cancer., 64 (17.0): [PMID:34423975 ] [10.1021/acs.jmedchem.1c01121 ]