1-[5-(1,3-benzothiazol-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-[3-[2-methoxyethyl(methyl)amino]phenyl]ethanone

ID: ALA5093145

PubChem CID: 166631184

Max Phase: Preclinical

Molecular Formula: C25H28N4O5S2

Molecular Weight: 528.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN(C)c1cccc(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4scnc4c2)C3)c1

Standard InChI:  InChI=1S/C25H28N4O5S2/c1-27(8-9-34-2)20-5-3-4-17(10-20)24(30)25(31)28-12-18-14-29(15-19(18)13-28)36(32,33)21-6-7-23-22(11-21)26-16-35-23/h3-7,10-11,16,24,30H,8-9,12-15H2,1-2H3

Standard InChI Key:  OOCXQEDAHCDGFC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093145

   ---

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: 528.66

Molecular Weight (Monoisotopic): 528.1501

AlogP: 2.26

#Rotatable Bonds: 8

Polar Surface Area: 103.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.51

CX Basic pKa: 2.95

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.46

References

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

Source

Source(1):

• Patent Bioactivity Data