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4-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-(4-((2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)amino)-4-oxobutanoyl)piperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide ID: ALA4642944
PubChem CID: 145925673
Max Phase: Preclinical
Molecular Formula: C40H41N13O7
Molecular Weight: 815.85
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CCC(=O)N1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C40H41N13O7/c54-30(42-15-14-41-27-3-1-2-25-33(27)40(60)53(39(25)59)29-8-9-31(55)49-37(29)57)10-11-32(56)52-18-16-51(17-19-52)21-23-4-6-24(7-5-23)47-38(58)34-28(20-46-50-34)48-36-26-12-13-43-35(26)44-22-45-36/h1-7,12-13,20,22,29,41H,8-11,14-19,21H2,(H,42,54)(H,46,50)(H,47,58)(H,49,55,57)(H2,43,44,45,48)
Standard InChI Key: BRYMZSSAIDEFEM-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: 815.85Molecular Weight (Monoisotopic): 815.3252AlogP: 1.73#Rotatable Bonds: 14Polar Surface Area: 259.61Molecular Species: NEUTRALHBA: 13HBD: 7#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 7#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.57CX Basic pKa: 6.71CX LogP: 1.86CX LogD: 1.77Aromatic Rings: 5Heavy Atoms: 60QED Weighted: 0.06Np Likeness Score: -1.29
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 ]
