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7-cyclopentyl-2-(4-(6-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)hexylcarbamoyl)phenylamino)-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide ID: ALA4779649
PubChem CID: 162663141
Max Phase: Preclinical
Molecular Formula: C40H45N9O6
Molecular Weight: 747.86
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1C1CCCC1
Standard InChI: InChI=1S/C40H45N9O6/c1-47(2)38(54)31-22-25-23-43-40(46-34(25)48(31)27-10-5-6-11-27)44-26-16-14-24(15-17-26)35(51)42-21-8-4-3-7-20-41-29-13-9-12-28-33(29)39(55)49(37(28)53)30-18-19-32(50)45-36(30)52/h9,12-17,22-23,27,30,41H,3-8,10-11,18-21H2,1-2H3,(H,42,51)(H,43,44,46)(H,45,50,52)
Standard InChI Key: FXBLKBBIMNXIPV-UHFFFAOYSA-N
Molfile:
RDKit 2D
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39.3073 -5.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5595 -6.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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40.9177 -5.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8511 -4.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6553 -4.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0657 -4.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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39.7646 -3.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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41.4726 -2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6447 -1.6388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.0337 -1.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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41.2075 -0.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.0849 -2.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END Associated Targets(Human) Associated Targets(non-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: 747.86Molecular Weight (Monoisotopic): 747.3493AlogP: 4.80#Rotatable Bonds: 14Polar Surface Area: 187.73Molecular Species: NEUTRALHBA: 11HBD: 4#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.55CX Basic pKa: 4.85CX LogP: 3.94CX LogD: 3.94Aromatic Rings: 4Heavy Atoms: 55QED Weighted: 0.10Np Likeness Score: -0.97
References 1. Wei M,Zhao R,Cao Y,Wei Y,Li M,Dong Z,Liu Y,Ruan H,Li Y,Cao S,Tang Z,Zhou Y,Song W,Wang Y,Wang J,Yang G,Yang C. (2021) First orally bioavailable prodrug of proteolysis targeting chimera (PROTAC) degrades cyclin-dependent kinases 2/4/6 in vivo., 209 [PMID:33256948 ] [10.1016/j.ejmech.2020.112903 ]
