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

ID: ALA4779291

PubChem CID: 162662571

Max Phase: Preclinical

Molecular Formula: C38H39F3N8O7

Molecular Weight: 776.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C38H39F3N8O7/c1-5-56-27-19-23-26(18-24(27)46-32(51)22-10-7-11-28(44-22)38(39,40)41)48(4)29(45-23)14-15-37(2,3)36(55)43-17-16-42-21-9-6-8-20-31(21)35(54)49(34(20)53)25-12-13-30(50)47-33(25)52/h6-11,18-19,25,42H,5,12-17H2,1-4H3,(H,43,55)(H,46,51)(H,47,50,52)

Standard InChI Key:  NRWFFPQGMFSFQM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779291

   ---

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: 776.77

Molecular Weight (Monoisotopic): 776.2894

AlogP: 4.23

#Rotatable Bonds: 13

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: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: -1.15

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