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

ID: ALA5094550

PubChem CID: 146446250

Max Phase: Preclinical

Molecular Formula: C29H35N3O5S

Molecular Weight: 537.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C(CNCC1CCCC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2

Standard InChI:  InChI=1S/C29H35N3O5S/c33-29(26(22-8-2-1-3-9-22)16-30-15-21-6-4-5-7-21)31-17-23-19-32(20-24(23)18-31)38(34,35)25-10-11-27-28(14-25)37-13-12-36-27/h1-3,8-11,14,21,26,30H,4-7,12-13,15-20H2

Standard InChI Key:  NNQDGMKPCOUZTA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094550

   ---

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: 537.68

Molecular Weight (Monoisotopic): 537.2297

AlogP: 3.16

#Rotatable Bonds: 8

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: 9.85

CX LogP: 2.37

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.52

Np Likeness Score: -0.83

References

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

Source

Source(1):

• Patent Bioactivity Data