(3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-N-(3-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)propyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamide

ID: ALA4592448

PubChem CID: 155569311

Max Phase: Preclinical

Molecular Formula: C39H38Cl2FN5O5

Molecular Weight: 746.67

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3c(CCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C39H38Cl2FN5O5/c40-22-12-13-26-28(19-22)44-37(52)39(26)31(24-10-5-11-27(41)32(24)42)33(46-38(39)16-2-1-3-17-38)35(50)43-18-6-8-21-7-4-9-23-25(21)20-47(36(23)51)29-14-15-30(48)45-34(29)49/h4-5,7,9-13,19,29,31,33,46H,1-3,6,8,14-18,20H2,(H,43,50)(H,44,52)(H,45,48,49)/t29?,31-,33+,39+/m0/s1

Standard InChI Key:  KNKHUJFFUZTHJK-RQZSDGGCSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4592448

    ---

Associated Targets(Human)

RS4-11 (1012 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRBN Tclin Cereblon/GSPT1/Cullin-4A/DDB1 (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSPT1 Tbio Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 746.67Molecular Weight (Monoisotopic): 745.2234AlogP: 5.29#Rotatable Bonds: 7
Polar Surface Area: 136.71Molecular Species: BASEHBA: 6HBD: 4
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59CX Basic pKa: 9.07CX LogP: 5.03CX LogD: 3.36
Aromatic Rings: 3Heavy Atoms: 52QED Weighted: 0.19Np Likeness Score: 0.07

References

1. Yang J, Li Y, Aguilar A, Liu Z, Yang CY, Wang S..  (2019)  Simple Structural Modifications Converting a Bona fide MDM2 PROTAC Degrader into a Molecular Glue Molecule: A Cautionary Tale in the Design of PROTAC Degraders.,  62  (21): [PMID:31560543] [10.1021/acs.jmedchem.9b00846]

Source