5-(8-(4-(4-(8-(3,5-difluoro-4-(morpholinomethyl)phenyl)quinoxalin-2-yl)-1H-pyrazol-1-yl)piperidin-1-yl)-8-oxooctylamino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA4740921

PubChem CID: 162646482

Max Phase: Preclinical

Molecular Formula: C48H51F2N9O6

Molecular Weight: 887.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3ccc(NCCCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C48H51F2N9O6/c49-38-23-30(24-39(50)37(38)29-56-19-21-65-22-20-56)34-7-6-8-40-45(34)54-41(27-52-40)31-26-53-58(28-31)33-14-17-57(18-15-33)44(61)9-4-2-1-3-5-16-51-32-10-11-35-36(25-32)48(64)59(47(35)63)42-12-13-43(60)55-46(42)62/h6-8,10-11,23-28,33,42,51H,1-5,9,12-22,29H2,(H,55,60,62)

Standard InChI Key:  WOHJNULBQOFKCB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740921

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 887.99

Molecular Weight (Monoisotopic): 887.3930

AlogP: 6.29

#Rotatable Bonds: 15

Polar Surface Area: 171.96

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 5.20

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.09

Np Likeness Score: -1.12

References

1. Kargbo RB.  (2021)  Degradation of Janus Kinase for Potential Application in Immune Response Therapeutics.,  12  (3): [PMID:33738050] [10.1021/acsmedchemlett.1c00058]

Source

Source(1):

• Scientific Literature