(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonimidoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenyl-ethanone

ID: ALA5093538

PubChem CID: 146448388

Max Phase: Preclinical

Molecular Formula: C22H23N3O5S

Molecular Weight: 441.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=S(=O)(c1ccc2c(c1)OCCO2)N1CC2=C(CN(C(=O)[C@@H](O)c3ccccc3)C2)C1

Standard InChI:  InChI=1S/C22H23N3O5S/c23-31(28,18-6-7-19-20(10-18)30-9-8-29-19)25-13-16-11-24(12-17(16)14-25)22(27)21(26)15-4-2-1-3-5-15/h1-7,10,21,23,26H,8-9,11-14H2/t21-,31?/m0/s1

Standard InChI Key:  FZAHRVFWRHWROB-FEAGIOCNSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5093538

   ---

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: 441.51

Molecular Weight (Monoisotopic): 441.1358

AlogP: 1.97

#Rotatable Bonds: 4

Polar Surface Area: 103.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 0.41

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -0.50

References

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

Source

Source(1):

• Patent Bioactivity Data