1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethanethione

ID: ALA5093412

PubChem CID: 162477328

Max Phase: Preclinical

Molecular Formula: C27H32N4O5S2

Molecular Weight: 556.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cccc(C(O)C(=S)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1

Standard InChI:  InChI=1S/C27H32N4O5S2/c1-28-7-9-29(10-8-28)22-4-2-3-19(13-22)26(32)27(37)30-15-20-17-31(18-21(20)16-30)38(33,34)23-5-6-24-25(14-23)36-12-11-35-24/h2-6,13-14,26,32H,7-12,15-18H2,1H3

Standard InChI Key:  BXXZJVZPFHVSIV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093412

   ---

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: 556.71

Molecular Weight (Monoisotopic): 556.1814

AlogP: 1.89

#Rotatable Bonds: 5

Polar Surface Area: 85.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.40

CX Basic pKa: 7.89

CX LogP: 1.24

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -1.13

References

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

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

Source

Source(1):

• Patent Bioactivity Data