The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(4-amino-2-((2-methyl-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridin-3-yl)amino)thiazol-5-yl)(2,6-dichlorophenyl)methanone ID: ALA5194816
PubChem CID: 168287120
Max Phase: Preclinical
Molecular Formula: C26H30Cl2N6OS
Molecular Weight: 545.54
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
Standard InChI: InChI=1S/C26H30Cl2N6OS/c1-16-19(6-7-20(30-16)34-14-10-26(11-15-34)8-12-33(2)13-9-26)31-25-32-24(29)23(36-25)22(35)21-17(27)4-3-5-18(21)28/h3-7H,8-15,29H2,1-2H3,(H,31,32)
Standard InChI Key: CHUDIJJINHPGKN-UHFFFAOYSA-N
Molfile:
RDKit 2D
36 40 0 0 0 0 0 0 0 0999 V2000
-2.2325 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 0.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -0.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -1.1417 0.0000 C 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
-1.5162 -2.3795 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
-2.2308 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 2.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 3.8078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 3.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 2.7367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 3.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 4.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 1.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 1.9720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 3.4041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 4.8550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 1.7451 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
-0.8015 -3.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -4.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -3.6172 0.0000 C 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
-1.5162 -4.8550 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
10 31 1 0
32 31 1 0
33 32 1 0
34 33 1 0
35 34 1 0
10 35 1 0
33 36 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: 545.54Molecular Weight (Monoisotopic): 544.1579AlogP: 6.02#Rotatable Bonds: 5Polar Surface Area: 87.38Molecular Species: BASEHBA: 8HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.30CX Basic pKa: 10.14CX LogP: 6.27CX LogD: 3.44Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.38Np Likeness Score: -1.28
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 ]