4-((4-((4-(2,4-dichlorophenyl)piperazin-1-yl)methyl)benzyl)oxy)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA4642316

Chembl Id: CHEMBL4642316

PubChem CID: 156016866

Max Phase: Preclinical

Molecular Formula: C31H28Cl2N4O5

Molecular Weight: 607.49

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(Cl)cc6Cl)CC5)cc4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C31H28Cl2N4O5/c32-21-8-9-24(23(33)16-21)36-14-12-35(13-15-36)17-19-4-6-20(7-5-19)18-42-26-3-1-2-22-28(26)31(41)37(30(22)40)25-10-11-27(38)34-29(25)39/h1-9,16,25H,10-15,17-18H2,(H,34,38,39)

Standard InChI Key:  DIFUZJAOBZHDGQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4642316

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Associated Targets(Human)

CRBN Tclin Cereblon/Aiolos (164 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRBN Tclin Cereblon/GSPT1 (159 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRBN Tclin Protein cereblon/DNA damage-binding protein 1 (47 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

Calculated Properties

Molecular Weight: 607.49Molecular Weight (Monoisotopic): 606.1437AlogP: 4.30#Rotatable Bonds: 7
Polar Surface Area: 99.26Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.59CX Basic pKa: 6.99CX LogP: 4.47CX LogD: 4.33
Aromatic Rings: 3Heavy Atoms: 42QED Weighted: 0.40Np Likeness Score: -0.98

References

1. Hansen JD, Correa M, Nagy MA, Alexander M, Plantevin V, Grant V, Whitefield B, Huang D, Kercher T, Harris R, Narla RK, Leisten J, Tang Y, Moghaddam M, Ebinger K, Piccotti J, Havens CG, Cathers B, Carmichael J, Daniel T, Vessey R, Hamann LG, Leftheris K, Mendy D, Baculi F, LeBrun LA, Khambatta G, Lopez-Girona A..  (2020)  Discovery of CRBN E3 Ligase Modulator CC-92480 for the Treatment of Relapsed and Refractory Multiple Myeloma.,  63  (13): [PMID:32130004] [10.1021/acs.jmedchem.9b01928]

Source