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3-(2-(4-(6-((5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)amino)-2-((4-fluorophenyl)amino)pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl)acetamido)-N-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)propanamide ID: ALA4755957
PubChem CID: 162655816
Max Phase: Preclinical
Molecular Formula: C47H53FN14O5
Molecular Weight: 913.03
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCN(CC(=O)NCCC(=O)Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
Standard InChI: InChI=1S/C47H53FN14O5/c1-58(2)31-15-18-60(19-16-31)32-10-12-39(50-25-32)55-40-24-34-37(26-51-40)54-47(52-30-8-6-29(48)7-9-30)57-44(34)61-22-20-59(21-23-61)28-43(65)49-17-14-42(64)53-36-5-3-4-33-35(36)27-62(46(33)67)38-11-13-41(63)56-45(38)66/h3-10,12,24-26,31,38H,11,13-23,27-28H2,1-2H3,(H,49,65)(H,53,64)(H,50,51,55)(H,52,54,57)(H,56,63,66)
Standard InChI Key: GUZCGEKRDGMCQI-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: 913.03Molecular Weight (Monoisotopic): 912.4307AlogP: 3.60#Rotatable Bonds: 14Polar Surface Area: 213.26Molecular Species: BASEHBA: 15HBD: 5#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.59CX Basic pKa: 9.77CX LogP: 2.64CX LogD: 0.38Aromatic Rings: 5Heavy Atoms: 67QED Weighted: 0.10Np Likeness Score: -1.35
References 1. Zhang H,Zhao HY,Xi XX,Liu YJ,Xin M,Mao S,Zhang JJ,Lu AX,Zhang SQ. (2020) Discovery of potent epidermal growth factor receptor (EGFR) degraders by proteolysis targeting chimera (PROTAC)., 189 [PMID:31951960 ] [10.1016/j.ejmech.2020.112061 ]
