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

ID: ALA4799493

PubChem CID: 162676830

Max Phase: Preclinical

Molecular Formula: C39H41F3N8O7

Molecular Weight: 790.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)NCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C39H41F3N8O7/c1-5-57-28-20-24-27(19-25(28)47-33(52)23-11-7-12-29(45-23)39(40,41)42)49(4)30(46-24)15-16-38(2,3)37(56)44-18-8-17-43-22-10-6-9-21-32(22)36(55)50(35(21)54)26-13-14-31(51)48-34(26)53/h6-7,9-12,19-20,26,43H,5,8,13-18H2,1-4H3,(H,44,56)(H,47,52)(H,48,51,53)

Standard InChI Key:  GFJJTULDZFOWDS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4799493

   ---

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: 790.80

Molecular Weight (Monoisotopic): 790.3050

AlogP: 4.62

#Rotatable Bonds: 14

Polar Surface Area: 193.72

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 5.56

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -1.12

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