N-{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-6-(propan-2-yloxy)-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA5272423

Max Phase: Preclinical

Molecular Formula: C42H45N9O7

Molecular Weight: 787.88

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C2=O

Standard InChI:  InChI=1S/C42H45N9O7/c1-24(2)58-35-20-30-26(18-33(35)45-38(53)32-21-44-50-13-3-12-43-37(32)50)23-49(40(30)55)27-10-14-47(15-11-27)22-25-8-16-48(17-9-25)28-4-5-29-31(19-28)42(57)51(41(29)56)34-6-7-36(52)46-39(34)54/h3-5,12-13,18-21,24-25,27,34H,6-11,14-17,22-23H2,1-2H3,(H,45,53)(H,46,52,54)

Standard InChI Key:  FZGAMVQIEQFESV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5272423

   ---

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: 9.51

CX LogP: 1.86

CX LogD: -0.24

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.24

Np Likeness Score: -1.22

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