4-(5-cyano-1H-pyrrolo[2,3-b]pyridin-1-yl)-N-((1r,4r)-4-((2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)ethoxy)ethyl)carbamoyl)cyclohexyl)-2-(isopropylamino)benzamide

ID: ALA5272173

Max Phase: Preclinical

Molecular Formula: C44H47N9O9

Molecular Weight: 845.91

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ccc1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C44H47N9O9/c1-25(2)49-33-21-30(52-17-14-28-20-26(22-45)23-48-39(28)52)10-11-31(33)41(57)50-29-8-6-27(7-9-29)40(56)47-16-19-61-18-15-46-37(55)24-62-35-5-3-4-32-38(35)44(60)53(43(32)59)34-12-13-36(54)51-42(34)58/h3-5,10-11,14,17,20-21,23,25,27,29,34,49H,6-9,12-13,15-16,18-19,24H2,1-2H3,(H,46,55)(H,47,56)(H,50,57)(H,51,54,58)/t27-,29-,34?

Standard InChI Key:  UXAPQGBETYKLBT-BKPPXGSPSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5272173

    ---

Associated Targets(Human)

CRBN Tclin Protein cereblon (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IRAK4 Tchem Protein cereblon/IRAK4 (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 845.91Molecular Weight (Monoisotopic): 845.3497AlogP: 2.74#Rotatable Bonds: 16
Polar Surface Area: 242.95Molecular Species: NEUTRALHBA: 13HBD: 5
#RO5 Violations: 2HBA (Lipinski): 18HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59CX Basic pKa: 3.06CX LogP: 1.90CX LogD: 1.90
Aromatic Rings: 4Heavy Atoms: 62QED Weighted: 0.08Np Likeness Score: -1.30

References

1. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source