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

ID: ALA5291371

Max Phase: Preclinical

Molecular Formula: C45H50FN11O5

Molecular Weight: 843.96

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3ccc(N4CC(F)(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCC(N9CCC9)CC8)cc7C6=O)CC5)C4)cc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C45H50FN11O5/c46-45(26-54(27-45)32-4-3-28-23-56(44(62)33(28)20-32)37-5-6-39(58)50-42(37)60)25-51-15-7-31(8-16-51)55-24-29-19-36(49-41(59)35-22-48-57-14-1-11-47-40(35)57)38(21-34(29)43(55)61)53-17-9-30(10-18-53)52-12-2-13-52/h1,3-4,11,14,19-22,30-31,37H,2,5-10,12-13,15-18,23-27H2,(H,49,59)(H,50,58,60)

Standard InChI Key:  JKYIFWKZEYQSBG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5291371

   ---

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: 843.96

Molecular Weight (Monoisotopic): 843.3980

AlogP: 3.07

#Rotatable Bonds: 9

Polar Surface Area: 159.04

Molecular Species: BASE

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 8.97

CX LogP: 0.91

CX LogD: -0.93

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.24

Np Likeness Score: -0.97

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