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(4-amino-2-((2-methyl-6-morpholinopyridin-3-yl)amino)thiazol-5-yl)(2,6-dichlorophenyl)methanone ID: ALA5190514
PubChem CID: 168280118
Max Phase: Preclinical
Molecular Formula: C20H19Cl2N5O2S
Molecular Weight: 464.38
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nc(N2CCOCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
Standard InChI: InChI=1S/C20H19Cl2N5O2S/c1-11-14(5-6-15(24-11)27-7-9-29-10-8-27)25-20-26-19(23)18(30-20)17(28)16-12(21)3-2-4-13(16)22/h2-6H,7-10,23H2,1H3,(H,25,26)
Standard InChI Key: CKZXLBVKAYSONS-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
-2.2326 0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -0.7336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -1.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 1.3323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 2.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 2.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 1.4990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 2.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 0.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 0.7342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 2.1663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 3.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
1 6 1 0
7 5 1 0
7 8 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
7 12 1 0
2 13 1 0
13 14 1 0
15 14 2 0
15 16 1 0
16 17 2 0
18 17 1 0
14 18 1 0
17 19 1 0
19 20 2 0
19 21 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
21 26 1 0
26 27 1 0
22 28 1 0
16 29 1 0
1 30 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: 464.38Molecular Weight (Monoisotopic): 463.0637AlogP: 4.55#Rotatable Bonds: 5Polar Surface Area: 93.37Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.28CX Basic pKa: 7.00CX LogP: 5.37CX LogD: 5.23Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.54Np Likeness Score: -1.79
References 1. Li Z, Ishida R, Liu Y, Wang J, Li Y, Gao Y, Jiang J, Che J, Sheltzer JM, Robers MB, Zhang T, Westover KD, Nabet B, Gray NS.. (2022) Synthesis and Structure-Activity relationships of cyclin-dependent kinase 11 inhibitors based on a diaminothiazole scaffold., 238 [PMID:35597007 ] [10.1016/j.ejmech.2022.114433 ]