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N-(3-(4-isopropyl-7-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)-2-oxo-2,4-dihydro-1H-pyrimido[4,5-d][1,3]oxazin-1-yl)phenyl)acrylamide ID: ALA4865220
PubChem CID: 141489882
Max Phase: Preclinical
Molecular Formula: C30H35N7O4
Molecular Weight: 557.66
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)Nc1cccc(N2C(=O)OC(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
Standard InChI: InChI=1S/C30H35N7O4/c1-6-26(38)32-20-8-7-9-22(16-20)37-28-23(27(19(2)3)41-30(37)39)18-31-29(34-28)33-24-11-10-21(17-25(24)40-5)36-14-12-35(4)13-15-36/h6-11,16-19,27H,1,12-15H2,2-5H3,(H,32,38)(H,31,33,34)
Standard InChI Key: HSEPOARQUIEBAT-UHFFFAOYSA-N
Molfile:
RDKit 2D
41 45 0 0 0 0 0 0 0 0999 V2000
12.3246 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1858 -2.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1846 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8994 -3.8692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8976 -2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6130 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6164 -3.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3355 -3.8697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0559 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0525 -2.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3395 -4.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6246 -5.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6265 -5.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3426 -6.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0582 -5.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0529 -5.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4699 -3.8683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4691 -4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7563 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7554 -5.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4701 -6.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1872 -5.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1847 -5.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4705 -7.1704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7581 -7.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7566 -8.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4694 -8.8173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1855 -8.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1887 -7.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7714 -3.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7753 -6.3298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7804 -7.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4974 -7.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0686 -7.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5026 -8.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4667 -9.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0417 -4.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0411 -3.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3180 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0292 -0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6004 -0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
3 4 1 0
4 7 2 0
6 5 2 0
5 2 1 0
6 7 1 0
6 1 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 1 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
8 11 1 0
3 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
21 24 1 0
24 25 1 0
24 29 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
9 30 2 0
15 31 1 0
31 32 1 0
32 33 1 0
32 34 2 0
33 35 2 0
27 36 1 0
19 37 1 0
37 38 1 0
1 39 1 0
39 40 1 0
39 41 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: 557.66Molecular Weight (Monoisotopic): 557.2751AlogP: 5.09#Rotatable Bonds: 8Polar Surface Area: 112.16Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 3CX Acidic pKa: 13.62CX Basic pKa: 7.84CX LogP: 4.99CX LogD: 4.41Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.37Np Likeness Score: -1.10
References 1. Yuan Y, Xu J, Jiang L, Yu K, Ge Y, Li M, He H, Niu Q, Shi X, Fan L, Chen Z, Zhao Z, Li S, Xu Y, Wang Z, Li H.. (2021) Discovery, Optimization, and Structure-Activity Relationship Study of Novel and Potent RSK4 Inhibitors as Promising Agents for the Treatment of Esophageal Squamous Cell Carcinoma., 64 (18.0): [PMID:34496560 ] [10.1021/acs.jmedchem.1c00969 ]