N-{6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-({1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-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: ALA5265753

Max Phase: Preclinical

Molecular Formula: C44H49F3N12O4

Molecular Weight: 866.95

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3c(ccc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCN(CC(F)F)CC8)cc7n6)CC5)CC4)c3F)C2=O)C(=O)N1

Standard InChI:  InChI=1S/C44H49F3N12O4/c45-38(46)26-54-16-18-56(19-17-54)37-21-33-28(20-34(37)50-42(61)31-22-49-58-11-1-10-48-41(31)58)24-59(52-33)29-8-12-53(13-9-29)23-27-6-14-55(15-7-27)35-3-2-30-32(40(35)47)25-57(44(30)63)36-4-5-39(60)51-43(36)62/h1-3,10-11,20-22,24,27,29,36,38H,4-9,12-19,23,25-26H2,(H,50,61)(H,51,60,62)

Standard InChI Key:  CFMKCFWCLPKHBZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5265753

   ---

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: 866.95

Molecular Weight (Monoisotopic): 866.3952

AlogP: 4.17

#Rotatable Bonds: 10

Polar Surface Area: 156.55

Molecular Species: BASE

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.75

CX Basic pKa: 10.23

CX LogP: 2.52

CX LogD: -0.09

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.19

Np Likeness Score: -1.34

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