1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-fluoro-2,5-dimethyl-phenyl)-3-(methylamino)propan-1-one

ID: ALA5093527

PubChem CID: 166633399

Max Phase: Preclinical

Molecular Formula: C26H30FN3O5S

Molecular Weight: 515.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)c(F)cc1C

Standard InChI:  InChI=1S/C26H30FN3O5S/c1-16-9-23(27)17(2)8-21(16)22(11-28-3)26(31)29-12-18-14-30(15-19(18)13-29)36(32,33)20-4-5-24-25(10-20)35-7-6-34-24/h4-5,8-10,22,28H,6-7,11-15H2,1-3H3

Standard InChI Key:  DXUFDRBSRRXMPH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093527

   ---

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: 515.61

Molecular Weight (Monoisotopic): 515.1890

AlogP: 2.36

#Rotatable Bonds: 6

Polar Surface Area: 88.18

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.36

CX LogP: 1.87

CX LogD: -0.08

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.59

Np Likeness Score: -1.01

References

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

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

Source

Source(1):

• Patent Bioactivity Data