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(4-amino-2-((2-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)thiazol-5-yl)(2,6-dichlorophenyl)methanone ID: ALA5182610
PubChem CID: 168279783
Max Phase: Preclinical
Molecular Formula: C22H23Cl2N5OS
Molecular Weight: 476.43
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
Standard InChI: InChI=1S/C22H23Cl2N5OS/c1-13-12-14(29-10-8-28(2)9-11-29)6-7-17(13)26-22-27-21(25)20(31-22)19(30)18-15(23)4-3-5-16(18)24/h3-7,12H,8-11,25H2,1-2H3,(H,26,27)
Standard InChI Key: JDWXSDWMRKCGRC-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
-2.2325 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 1.7449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 2.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 2.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 3.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 1.9115 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 3.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 1.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 1.1468 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 2.5789 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 4.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -1.5543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -3.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -4.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 0.9199 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
2 7 1 0
7 8 1 0
9 8 2 0
9 10 1 0
10 11 2 0
12 11 1 0
8 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
15 20 1 0
20 21 1 0
16 22 1 0
10 23 1 0
24 5 1 0
24 25 1 0
26 25 1 0
27 26 1 0
28 27 1 0
24 29 1 0
29 28 1 0
27 30 1 0
1 31 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: 476.43Molecular Weight (Monoisotopic): 475.1000AlogP: 5.07#Rotatable Bonds: 5Polar Surface Area: 74.49Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.62CX Basic pKa: 7.99CX LogP: 6.44CX LogD: 5.75Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.50Np Likeness Score: -1.73
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 ]