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

ID: ALA5285240

Max Phase: Preclinical

Molecular Formula: C42H45N9O7

Molecular Weight: 787.88

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(C(C)(C)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC1)C2=O

Standard InChI:  InChI=1S/C42H45N9O7/c1-23(2)58-34-18-29-24(16-32(34)45-37(53)31-19-44-50-13-5-12-43-36(31)50)20-49(39(29)55)26-10-14-48(15-11-26)42(3,4)25-21-47(22-25)27-6-7-28-30(17-27)41(57)51(40(28)56)33-8-9-35(52)46-38(33)54/h5-7,12-13,16-19,23,25-26,33H,8-11,14-15,20-22H2,1-4H3,(H,45,53)(H,46,52,54)

Standard InChI Key:  KKLDRAWGCRJUID-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285240

   ---

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: 787.88

Molecular Weight (Monoisotopic): 787.3442

AlogP: 3.51

#Rotatable Bonds: 9

Polar Surface Area: 178.86

Molecular Species: BASE

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 9.23

CX LogP: 1.97

CX LogD: 0.14

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.24

Np Likeness Score: -1.05

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