N-{6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-({1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-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: ALA5281247

Max Phase: Preclinical

Molecular Formula: C45H49F2N11O6

Molecular Weight: 877.95

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCN(CC(F)F)CC8)cc7C6=O)CC5)CC4)cc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C45H49F2N11O6/c46-38(47)26-53-16-18-55(19-17-53)37-22-32-28(20-35(37)50-41(60)34-23-49-57-11-1-10-48-40(34)57)25-56(43(32)62)29-8-12-52(13-9-29)24-27-6-14-54(15-7-27)30-2-3-31-33(21-30)45(64)58(44(31)63)36-4-5-39(59)51-42(36)61/h1-3,10-11,20-23,27,29,36,38H,4-9,12-19,24-26H2,(H,50,60)(H,51,59,61)

Standard InChI Key:  APLLBDWAPIUVTB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281247

   ---

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: 877.95

Molecular Weight (Monoisotopic): 877.3835

AlogP: 3.11

#Rotatable Bonds: 10

Polar Surface Area: 176.11

Molecular Species: BASE

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 9.54

CX LogP: 1.66

CX LogD: -0.46

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.22

Np Likeness Score: -1.39

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