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(S)-(4-((4-((2,2-Dimethyltetrahydro-2H-pyran-4-yl)oxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)-(morpholino)methanone ID: ALA4560226
PubChem CID: 155558488
Max Phase: Preclinical
Molecular Formula: C25H31N5O5
Molecular Weight: 481.55
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
Standard InChI: InChI=1S/C25H31N5O5/c1-25(2)15-17(7-11-34-25)35-22-18-6-8-26-21(18)28-24(29-22)27-19-5-4-16(14-20(19)32-3)23(31)30-9-12-33-13-10-30/h4-6,8,14,17H,7,9-13,15H2,1-3H3,(H2,26,27,28,29)/t17-/m0/s1
Standard InChI Key: PPEKRZNRKJKHGW-KRWDZBQOSA-N
Molfile:
RDKit 2D
35 39 0 0 0 0 0 0 0 0999 V2000
7.5858 -2.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9986 -2.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4070 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7112 -5.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7100 -6.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4181 -7.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4163 -5.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1249 -5.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1297 -6.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9097 -6.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3871 -6.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9020 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4138 -4.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7049 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0020 -7.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2946 -6.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2998 -5.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5932 -5.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 -5.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8862 -6.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5933 -7.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5963 -7.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8900 -8.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1763 -5.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 -4.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -5.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 -3.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 -3.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2918 -4.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0012 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -5.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 -6.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -7.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4717 -6.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 2 0
5 6 1 0
6 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 8 1 0
7 13 1 0
14 13 1 1
5 15 1 0
15 16 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
21 22 1 0
22 23 1 0
19 24 1 0
24 25 2 0
24 26 1 0
14 27 1 0
14 30 1 0
27 2 1 0
2 28 1 0
28 29 1 0
29 30 1 0
26 31 1 0
26 35 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 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: 481.55Molecular Weight (Monoisotopic): 481.2325AlogP: 3.52#Rotatable Bonds: 6Polar Surface Area: 110.83Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.83CX Basic pKa: 4.66CX LogP: 2.65CX LogD: 2.65Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.55Np Likeness Score: -0.81
References 1. Riggs JR, Elsner J, Cashion D, Robinson D, Tehrani L, Nagy M, Fultz KE, Krishna Narla R, Peng X, Tran T, Kulkarni A, Bahmanyar S, Condroski K, Pagarigan B, Fenalti G, LeBrun L, Leftheris K, Zhu D, Boylan JF.. (2019) Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy., 62 (9): [PMID:30998356 ] [10.1021/acs.jmedchem.8b01869 ]