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

ID: ALA5093097

PubChem CID: 166635498

Max Phase: Preclinical

Molecular Formula: C24H27N3O5S

Molecular Weight: 469.56

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/C24H27N3O5S/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/h2-8,11,21,25H,9-10,12-16H2,1H3

Standard InChI Key:  PAEZPZYKGQYZRL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093097

   ---

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: 469.56

Molecular Weight (Monoisotopic): 469.1671

AlogP: 1.60

#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: 9.36

CX LogP: 0.70

CX LogD: -1.25

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -0.85

References

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

Source

Source(1):

• Patent Bioactivity Data