(2S)-1-(5-chroman-7-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-2-hydroxy-2-phenyl-ethanone

ID: ALA5094476

PubChem CID: 166634795

Max Phase: Preclinical

Molecular Formula: C23H24N2O5S

Molecular Weight: 440.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([C@@H](O)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCC3)C2

Standard InChI:  InChI=1S/C23H24N2O5S/c26-22(17-5-2-1-3-6-17)23(27)24-12-18-14-25(15-19(18)13-24)31(28,29)20-9-8-16-7-4-10-30-21(16)11-20/h1-3,5-6,8-9,11,22,26H,4,7,10,12-15H2/t22-/m0/s1

Standard InChI Key:  FZKFAGOMNOCXLJ-QFIPXVFZSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5094476

   ---

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: 440.52

Molecular Weight (Monoisotopic): 440.1406

AlogP: 1.89

#Rotatable Bonds: 4

Polar Surface Area: 87.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.73

Np Likeness Score: -0.62

References

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

Source

Source(1):

• Patent Bioactivity Data