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5-(2-((5-(4-Aminopiperidin-1-yl)pyridin-2-yl)amino)pyrimidin-4-yl)-N-cyclopentyl-4-methylthiazol-2-amine ID: ALA4061223
PubChem CID: 126559606
Max Phase: Preclinical
Molecular Formula: C23H30N8S
Molecular Weight: 450.62
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1
Standard InChI: InChI=1S/C23H30N8S/c1-15-21(32-23(27-15)28-17-4-2-3-5-17)19-8-11-25-22(29-19)30-20-7-6-18(14-26-20)31-12-9-16(24)10-13-31/h6-8,11,14,16-17H,2-5,9-10,12-13,24H2,1H3,(H,27,28)(H,25,26,29,30)
Standard InChI Key: SHEPFXMPLORKLW-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
8.6744 -10.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4551 -9.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1297 -10.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7897 -9.9754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.5231 -9.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9980 -8.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6126 -7.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9761 -7.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3841 -6.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6547 -6.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7959 -7.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6983 -9.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1419 -11.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8625 -11.6969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8748 -12.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5961 -12.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3155 -12.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3255 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0448 -11.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7542 -11.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4737 -11.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4836 -10.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2030 -10.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9125 -10.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6318 -10.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9025 -11.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1830 -11.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7444 -12.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0249 -12.9361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1666 -12.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4461 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4337 -11.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
7 11 1 0
5 12 2 0
2 12 1 0
3 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
21 27 1 0
20 28 1 0
28 29 2 0
17 29 1 0
15 30 2 0
30 31 1 0
31 32 2 0
13 32 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 450.62Molecular Weight (Monoisotopic): 450.2314AlogP: 4.33#Rotatable Bonds: 6Polar Surface Area: 104.88Molecular Species: BASEHBA: 9HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.38CX Basic pKa: 10.01CX LogP: 3.00CX LogD: 0.71Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.51Np Likeness Score: -1.62
References 1. Tadesse S, Yu M, Mekonnen LB, Lam F, Islam S, Tomusange K, Rahaman MH, Noll B, Basnet SK, Teo T, Albrecht H, Milne R, Wang S.. (2017) Highly Potent, Selective, and Orally Bioavailable 4-Thiazol-N-(pyridin-2-yl)pyrimidin-2-amine Cyclin-Dependent Kinases 4 and 6 Inhibitors as Anticancer Drug Candidates: Design, Synthesis, and Evaluation., 60 (5): [PMID:28156111 ] [10.1021/acs.jmedchem.6b01670 ]