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

ID: ALA5094457

PubChem CID: 166634468

Max Phase: Preclinical

Molecular Formula: C24H33N3O5S

Molecular Weight: 475.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)C1CCCCC1

Standard InChI:  InChI=1S/C24H33N3O5S/c1-25-12-21(17-5-3-2-4-6-17)24(28)26-13-18-15-27(16-19(18)14-26)33(29,30)20-7-8-22-23(11-20)32-10-9-31-22/h7-8,11,17,21,25H,2-6,9-10,12-16H2,1H3

Standard InChI Key:  CWGUXSNSABCTDV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.5946   -0.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094457

   ---

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: 475.61

Molecular Weight (Monoisotopic): 475.2141

AlogP: 2.02

#Rotatable Bonds: 6

Polar Surface Area: 88.18

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.83

CX LogP: 1.16

CX LogD: -1.21

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -0.60

References

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

Source

Source(1):

• Patent Bioactivity Data