2-(azetidin-3-yloxy)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenyl-ethanone

ID: ALA5093431

PubChem CID: 146447943

Max Phase: Preclinical

Molecular Formula: C25H27N3O6S

Molecular Weight: 497.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C(OC1CNC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2

Standard InChI:  InChI=1S/C25H27N3O6S/c29-25(24(34-20-11-26-12-20)17-4-2-1-3-5-17)27-13-18-15-28(16-19(18)14-27)35(30,31)21-6-7-22-23(10-21)33-9-8-32-22/h1-7,10,20,24,26H,8-9,11-16H2

Standard InChI Key:  PLWHSFFYGXOESL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093431

   ---

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: 497.57

Molecular Weight (Monoisotopic): 497.1621

AlogP: 1.33

#Rotatable Bonds: 6

Polar Surface Area: 97.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.47

CX LogP: 0.56

CX LogD: -0.54

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -0.81

References

1.  (2020)  Inhibiting ubiquitin specific peptidase 9x, 

2.  (2020)  Inhibiting ubiquitin specific peptidase 9x, 

Source

Source(1):

• Patent Bioactivity Data