N-(6-(2,2-difluoroethoxy)-2-(1-((1-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)piperidin-4-yl)methyl)piperidin-4-yl)-2H-indazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA5279427

Max Phase: Preclinical

Molecular Formula: C40H42F2N10O5

Molecular Weight: 780.84

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3cc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(OCC(F)F)cc7n6)CC5)CC4)ccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C40H42F2N10O5/c41-35(42)23-57-34-18-31-26(17-32(34)45-38(54)30-19-44-51-11-1-10-43-37(30)51)22-52(47-31)27-8-12-48(13-9-27)20-24-6-14-49(15-7-24)28-2-3-29-25(16-28)21-50(40(29)56)33-4-5-36(53)46-39(33)55/h1-3,10-11,16-19,22,24,27,33,35H,4-9,12-15,20-21,23H2,(H,45,54)(H,46,53,55)

Standard InChI Key:  QQZHWEJKXCPFPQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279427

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 780.84

Molecular Weight (Monoisotopic): 780.3308

AlogP: 4.29

#Rotatable Bonds: 10

Polar Surface Area: 159.30

Molecular Species: BASE

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 10.27

CX LogP: 2.24

CX LogD: -0.38

Aromatic Rings: 5

Heavy Atoms: 57

QED Weighted: 0.20

Np Likeness Score: -1.36

References

1. Kargbo RB..  (2023)  PROTAC Targeted Degradation of IRAK-4 as Potential Treatment in Cancer.,  14  (5): [PMID:37197458] [10.1021/acsmedchemlett.3c00112]

Source

Source(1):

• Scientific Literature