N-(2-(4-((7-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)heptyl)amino)-3,3-dimethyl-4-oxobutyl)-5-ethoxy-1-methyl-1H-benzo[d]imidazol-6-yl)-6-(trifluoromethyl)picolinamide

ID: ALA4751158

PubChem CID: 162650763

Max Phase: Preclinical

Molecular Formula: C43H49F3N8O7

Molecular Weight: 846.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)NCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C43H49F3N8O7/c1-5-61-32-24-28-31(23-29(32)51-37(56)27-15-12-16-33(49-27)43(44,45)46)53(4)34(50-28)19-20-42(2,3)41(60)48-22-10-8-6-7-9-21-47-26-14-11-13-25-36(26)40(59)54(39(25)58)30-17-18-35(55)52-38(30)57/h11-16,23-24,30,47H,5-10,17-22H2,1-4H3,(H,48,60)(H,51,56)(H,52,55,57)

Standard InChI Key:  UYJDCNGDEFZNHZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4751158

   ---

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: 846.91

Molecular Weight (Monoisotopic): 846.3676

AlogP: 6.18

#Rotatable Bonds: 18

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: 5.99

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.07

Np Likeness Score: -1.02

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