N-{2-[1-({1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-2,3-dihydro-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl}methyl)piperidin-4-yl]-1-oxo-6-(propan-2-yloxy)-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA5286107

Max Phase: Preclinical

Molecular Formula: C40H41F2N9O6

Molecular Weight: 781.82

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3(F)CN(c4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)C3)CC1)C2=O

Standard InChI:  InChI=1S/C40H41F2N9O6/c1-22(2)57-32-15-26-23(14-29(32)45-36(53)27-16-44-51-11-3-10-43-35(27)51)17-49(39(26)56)24-8-12-47(13-9-24)19-40(42)20-48(21-40)30-5-4-25-28(34(30)41)18-50(38(25)55)31-6-7-33(52)46-37(31)54/h3-5,10-11,14-16,22,24,31H,6-9,12-13,17-21H2,1-2H3,(H,45,53)(H,46,52,54)

Standard InChI Key:  ZUYPYQYTRMHNGS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286107

   ---

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: 781.82

Molecular Weight (Monoisotopic): 781.3148

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 161.79

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.75

CX Basic pKa: 7.18

CX LogP: 1.65

CX LogD: 1.44

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.24

Np Likeness Score: -0.88

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