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

ID: ALA4760963

PubChem CID: 162660078

Max Phase: Preclinical

Molecular Formula: C42H47F3N8O7

Molecular Weight: 832.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C42H47F3N8O7/c1-5-60-31-23-27-30(22-28(31)50-36(55)26-14-11-15-32(48-26)42(43,44)45)52(4)33(49-27)18-19-41(2,3)40(59)47-21-9-7-6-8-20-46-25-13-10-12-24-35(25)39(58)53(38(24)57)29-16-17-34(54)51-37(29)56/h10-15,22-23,29,46H,5-9,16-21H2,1-4H3,(H,47,59)(H,50,55)(H,51,54,56)

Standard InChI Key:  NNHCYILMHUGOAG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4760963

   ---

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: 832.88

Molecular Weight (Monoisotopic): 832.3520

AlogP: 5.79

#Rotatable Bonds: 17

Polar Surface Area: 193.72

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 5.56

CX LogP: 5.55

CX LogD: 5.54

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.07

Np Likeness Score: -1.04

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