N-(2-(4-((2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)amino)-3,3-dimethyl-4-oxobutyl)-5-ethoxy-1-methyl-1H-benzo[d]imidazol-6-yl)-6-(trifluoromethyl)Picolinamide

ID: ALA4755242

PubChem CID: 162654522

Max Phase: Preclinical

Molecular Formula: C40H43F3N8O8

Molecular Weight: 820.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)NCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C40H43F3N8O8/c1-5-59-29-21-25-28(20-26(29)48-34(53)24-10-7-11-30(46-24)40(41,42)43)50(4)31(47-25)14-15-39(2,3)38(57)45-17-19-58-18-16-44-23-9-6-8-22-33(23)37(56)51(36(22)55)27-12-13-32(52)49-35(27)54/h6-11,20-21,27,44H,5,12-19H2,1-4H3,(H,45,57)(H,48,53)(H,49,52,54)

Standard InChI Key:  GCUKHYXCNUZAKQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4755242

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 820.83

Molecular Weight (Monoisotopic): 820.3156

AlogP: 4.24

#Rotatable Bonds: 16

Polar Surface Area: 202.95

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 5.56

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.09

Np Likeness Score: -1.19

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

Source(1):

• Scientific Literature