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2-(4-(6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)pyridin-3-yl)piperazin-1-yl)-N-(2-(2-(2-(2-chloroacetamido)ethoxy)ethoxy)ethyl)acetamide ID: ALA4874775
PubChem CID: 164627201
Max Phase: Preclinical
Molecular Formula: C34H46ClN9O6
Molecular Weight: 712.25
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCNC(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C34H46ClN9O6/c1-23-27-21-39-34(41-32(27)44(25-5-3-4-6-25)33(48)31(23)24(2)45)40-28-8-7-26(20-38-28)43-13-11-42(12-14-43)22-30(47)37-10-16-50-18-17-49-15-9-36-29(46)19-35/h7-8,20-21,25H,3-6,9-19,22H2,1-2H3,(H,36,46)(H,37,47)(H,38,39,40,41)
Standard InChI Key: WRJWKCPPBKXHEX-UHFFFAOYSA-N
Molfile:
RDKit 2D
50 54 0 0 0 0 0 0 0 0999 V2000
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12.9846 -18.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.9865 -18.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4000 -18.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1068 -17.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8154 -18.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5222 -17.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2308 -18.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9376 -17.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6463 -18.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3530 -17.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0617 -18.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7684 -17.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4771 -18.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1838 -17.6907 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
20.7665 -16.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 2 0
2 3 1 0
3 6 1 0
5 4 1 0
5 6 2 0
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7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
2 11 2 0
4 12 1 0
1 13 1 0
13 14 2 0
13 15 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
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45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 2 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: 712.25Molecular Weight (Monoisotopic): 711.3260AlogP: 2.18#Rotatable Bonds: 17Polar Surface Area: 172.91Molecular Species: NEUTRALHBA: 13HBD: 3#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.34CX Basic pKa: 6.10CX LogP: 1.51CX LogD: 1.49Aromatic Rings: 3Heavy Atoms: 50QED Weighted: 0.11Np Likeness Score: -1.32
References 1. Shan H, Ma X, Yan G, Luo M, Zhong X, Lan S, Yang J, Liu Y, Pu C, Tong Y, Li R.. (2021) Discovery of a novel covalent CDK4/6 inhibitor based on palbociclib scaffold., 219 [PMID:33857728 ] [10.1016/j.ejmech.2021.113432 ]