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4-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-(2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)ethoxy)ethoxy)acetyl)piperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide ID: ALA4648190
PubChem CID: 156021503
Max Phase: Preclinical
Molecular Formula: C42H44N12O10
Molecular Weight: 876.89
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(=O)N1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
Standard InChI: InChI=1S/C42H44N12O10/c55-32-9-8-30(39(58)50-32)54-41(60)27-2-1-3-31(35(27)42(54)61)64-22-33(56)43-12-17-62-18-19-63-23-34(57)53-15-13-52(14-16-53)21-25-4-6-26(7-5-25)48-40(59)36-29(20-47-51-36)49-38-28-10-11-44-37(28)45-24-46-38/h1-7,10-11,20,24,30H,8-9,12-19,21-23H2,(H,43,56)(H,47,51)(H,48,59)(H,50,55,58)(H2,44,45,46,49)
Standard InChI Key: GIWSRJDJCKRGHO-UHFFFAOYSA-N
Molfile:
RDKit 2D
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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: 876.89Molecular Weight (Monoisotopic): 876.3303AlogP: 0.95#Rotatable Bonds: 18Polar Surface Area: 275.27Molecular Species: NEUTRALHBA: 15HBD: 6#RO5 Violations: 3HBA (Lipinski): 22HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.57CX Basic pKa: 6.59CX LogP: 1.01CX LogD: 0.94Aromatic Rings: 5Heavy Atoms: 64QED Weighted: 0.05Np Likeness Score: -1.33
References 1. Zhou F, Chen L, Cao C, Yu J, Luo X, Zhou P, Zhao L, Du W, Cheng J, Xie Y, Chen Y.. (2020) Development of selective mono or dual PROTAC degrader probe of CDK isoforms., 187 [PMID:31846828 ] [10.1016/j.ejmech.2019.111952 ]
