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

ID: ALA5282453

Max Phase: Preclinical

Molecular Formula: C47H55N11O5

Molecular Weight: 854.03

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3cc(N4CCC(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCC(N9CCC9)CC8)cc7C6=O)CC5)CC4)ccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C47H55N11O5/c59-42-6-5-40(45(61)51-42)57-29-31-23-35(3-4-36(31)46(57)62)54-19-7-30(8-20-54)27-52-17-9-34(10-18-52)56-28-32-24-39(50-44(60)38-26-49-58-16-1-13-48-43(38)58)41(25-37(32)47(56)63)55-21-11-33(12-22-55)53-14-2-15-53/h1,3-4,13,16,23-26,30,33-34,40H,2,5-12,14-15,17-22,27-29H2,(H,50,60)(H,51,59,61)

Standard InChI Key:  GFMCHLDZIHFUEY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282453

   ---

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: 854.03

Molecular Weight (Monoisotopic): 853.4388

AlogP: 3.75

#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: 9.55

CX LogP: 1.37

CX LogD: -2.35

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.24

Np Likeness Score: -1.11

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