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

ID: ALA4779516

PubChem CID: 162663362

Max Phase: Preclinical

Molecular Formula: C41H45F3N8O7

Molecular Weight: 818.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C41H45F3N8O7/c1-5-59-30-22-26-29(21-27(30)49-35(54)25-13-10-14-31(47-25)41(42,43)44)51(4)32(48-26)17-18-40(2,3)39(58)46-20-8-6-7-19-45-24-12-9-11-23-34(24)38(57)52(37(23)56)28-15-16-33(53)50-36(28)55/h9-14,21-22,28,45H,5-8,15-20H2,1-4H3,(H,46,58)(H,49,54)(H,50,53,55)

Standard InChI Key:  WXFYHPZKCQMNPI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779516

   ---

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: 818.85

Molecular Weight (Monoisotopic): 818.3363

AlogP: 5.40

#Rotatable Bonds: 16

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: 5.10

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: -1.06

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