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1-(8-isopropyl-5-methyl-2-((4-(piperazin-1-yl)phenyl)amino)imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin-6-yl)ethan-1-one ID: ALA4778367
PubChem CID: 156024485
Max Phase: Preclinical
Molecular Formula: C25H29N7O
Molecular Weight: 443.56
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)C)nc12
Standard InChI: InChI=1S/C25H29N7O/c1-15(2)21-14-32-23-20(16(3)22(17(4)33)24(32)29-21)13-27-25(30-23)28-18-5-7-19(8-6-18)31-11-9-26-10-12-31/h5-8,13-15,26H,9-12H2,1-4H3,(H,27,28,30)
Standard InChI Key: DEVYXOKAXWLJRC-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
19.2952 -17.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2940 -18.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0089 -19.1451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0070 -17.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7224 -17.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7232 -18.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1488 -17.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4329 -17.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1536 -18.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4369 -19.1357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6066 -19.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4283 -20.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7663 -19.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4285 -16.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5792 -19.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8650 -18.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8702 -17.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1569 -17.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4410 -17.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4431 -18.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1571 -19.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7264 -17.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7241 -16.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0136 -16.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 -16.6652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2954 -17.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0105 -17.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8583 -17.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8390 -20.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5763 -17.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8515 -16.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4248 -21.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6641 -20.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 10 1 0
9 7 1 0
7 8 2 0
8 5 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 9 2 0
8 14 1 0
2 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
19 22 1 0
22 23 1 0
22 27 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
7 28 1 0
12 29 1 0
28 30 1 0
28 31 2 0
29 32 1 0
29 33 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 443.56Molecular Weight (Monoisotopic): 443.2434AlogP: 4.07#Rotatable Bonds: 5Polar Surface Area: 87.45Molecular Species: BASEHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.91CX LogP: 3.36CX LogD: 1.84Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.45Np Likeness Score: -1.05
References 1. Shi C,Wang Q,Liao X,Ge H,Huo G,Zhang L,Chen N,Zhai X,Hong Y,Wang L,Wang Z,Shi W,Mao Y,Yu J,Ke Y,Xia G. (2020) Discovery of a novel series of imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin derivatives as potent cyclin-dependent kinase 4/6 inhibitors., 193 [PMID:32200202 ] [10.1016/j.ejmech.2020.112239 ]