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N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(5-fluoro-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-7-yl)pyrimidin-2-amine ID: ALA4214566
PubChem CID: 122657632
Max Phase: Preclinical
Molecular Formula: C26H28F2N8
Molecular Weight: 490.56
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCC6)n3)nc2)CC1
Standard InChI: InChI=1S/C26H28F2N8/c1-2-34-8-10-35(11-9-34)16-17-5-6-22(29-14-17)31-26-30-15-20(28)24(33-26)18-12-19(27)25-21(13-18)36-7-3-4-23(36)32-25/h5-6,12-15H,2-4,7-11,16H2,1H3,(H,29,30,31,33)
Standard InChI Key: MGENEBPUTRSHKN-UHFFFAOYSA-N
Molfile:
RDKit 2D
36 41 0 0 0 0 0 0 0 0999 V2000
16.0215 -13.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7359 -12.8411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4504 -13.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4504 -14.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7359 -14.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0215 -14.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3070 -12.8411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8714 -10.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2069 -11.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5938 -12.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8794 -11.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0509 -10.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0429 -9.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3284 -9.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7153 -10.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1649 -12.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1649 -12.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8794 -13.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5938 -12.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3083 -13.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
18.1649 -14.4911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14.5925 -13.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5925 -14.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8781 -14.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1636 -14.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1636 -13.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8781 -12.8411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4491 -14.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7346 -14.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0202 -14.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3057 -14.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3057 -13.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0202 -12.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7346 -13.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5912 -12.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8768 -13.2536 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 2 0
5 6 1 0
1 6 2 0
1 7 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
8 12 1 0
13 14 1 0
14 15 1 0
12 15 1 0
8 13 1 0
16 17 1 0
17 18 2 0
18 19 1 0
10 19 2 0
11 16 2 0
19 20 1 0
3 17 1 0
4 21 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
22 27 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
29 34 1 0
35 36 1 0
32 35 1 0
28 29 1 0
25 28 1 0
7 22 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: 490.56Molecular Weight (Monoisotopic): 490.2405AlogP: 3.99#Rotatable Bonds: 6Polar Surface Area: 75.00Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.27CX Basic pKa: 7.94CX LogP: 3.87CX LogD: 3.21Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.44Np Likeness Score: -1.52
References 1. Wang Y, Liu WJ, Yin L, Li H, Chen ZH, Zhu DX, Song XQ, Cheng ZZ, Song P, Wang Z, Li ZG.. (2018) Design and synthesis of 4-(2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-7-yl)-N-(5-(piperazin-1-ylmethyl)pyridine-2-yl)pyrimidin-2-amine as a highly potent and selective cyclin-dependent kinases 4 and 6 inhibitors and the discovery of structure-activity relationships., 28 (5): [PMID:29429832 ] [10.1016/j.bmcl.2017.12.068 ]