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

ID: ALA5290896

Max Phase: Preclinical

Molecular Formula: C42H46N10O5

Molecular Weight: 770.89

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3ccc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(OCC8CC8)cc7n6)CC5)CC4)cc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C42H46N10O5/c53-38-7-6-36(41(55)46-38)50-23-28-4-5-31(19-32(28)42(50)56)49-16-8-26(9-17-49)22-48-14-10-30(11-15-48)52-24-29-18-35(37(20-34(29)47-52)57-25-27-2-3-27)45-40(54)33-21-44-51-13-1-12-43-39(33)51/h1,4-5,12-13,18-21,24,26-27,30,36H,2-3,6-11,14-17,22-23,25H2,(H,45,54)(H,46,53,55)

Standard InChI Key:  MIYWDUQSBLKKPK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290896

   ---

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: 770.89

Molecular Weight (Monoisotopic): 770.3653

AlogP: 4.43

#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: 2.55

CX LogD: -0.07

Aromatic Rings: 5

Heavy Atoms: 57

QED Weighted: 0.19

Np Likeness Score: -1.27

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