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-morpholinophenyl)ethanone

ID: ALA5094918

Chembl Id: CHEMBL5094918

PubChem CID: 146448166

Max Phase: Preclinical

Molecular Formula: C26H29N3O7S

Molecular Weight: 527.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C(O)c1cccc(N2CCOCC2)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2

Standard InChI:  InChI=1S/C26H29N3O7S/c30-25(18-2-1-3-21(12-18)27-6-8-34-9-7-27)26(31)28-14-19-16-29(17-20(19)15-28)37(32,33)22-4-5-23-24(13-22)36-11-10-35-23/h1-5,12-13,25,30H,6-11,14-17H2

Standard InChI Key:  DCIBXLDCOTWJEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094918

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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: 527.60

Molecular Weight (Monoisotopic): 527.1726

AlogP: 1.17

#Rotatable Bonds: 5

Polar Surface Area: 108.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.50

CX Basic pKa: 1.03

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.58

Np Likeness Score: -1.13

References

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

Source

Source(1):

• Patent Bioactivity Data