Methyl 4-(5-ethoxy-1-methyl-6-(6-(trifluoromethyl)picolinamido)-1H-benzo[d]imidazol-2-yl)-2,2-dimethylbutanoate

ID: ALA4750066

PubChem CID: 162651442

Max Phase: Preclinical

Molecular Formula: C24H27F3N4O4

Molecular Weight: 492.50

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)OC)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C24H27F3N4O4/c1-6-35-18-13-15-17(31(4)20(29-15)10-11-23(2,3)22(33)34-5)12-16(18)30-21(32)14-8-7-9-19(28-14)24(25,26)27/h7-9,12-13H,6,10-11H2,1-5H3,(H,30,32)

Standard InChI Key:  HZWJTPQMGLFQCE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4750066

    ---

Associated Targets(Human)

TMD8 (415 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-Ly10 (340 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: 492.50Molecular Weight (Monoisotopic): 492.1984AlogP: 4.77#Rotatable Bonds: 8
Polar Surface Area: 95.34Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.90CX Basic pKa: 5.56CX LogP: 4.84CX LogD: 4.84
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.46Np Likeness Score: -1.36

References

1. Chen Y,Ning Y,Bai G,Tong L,Zhang T,Zhou J,Zhang H,Xie H,Ding J,Duan W.  (2021)  Design, Synthesis, and Biological Evaluation of IRAK4-Targeting PROTACs.,  12  (1.0): [PMID:33488968] [10.1021/acsmedchemlett.0c00474]

Source