(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

ID: ALA5093224

PubChem CID: 162773063

Max Phase: Preclinical

Molecular Formula: C22H19ClN2O5S

Molecular Weight: 458.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3cccc(Cl)c3)cc2C1

Standard InChI:  InChI=1S/C22H19ClN2O5S/c23-17-3-1-2-14(8-17)22(26)19-9-15-12-25(13-16(15)11-24-19)31(27,28)18-4-5-20-21(10-18)30-7-6-29-20/h1-5,8-11,22,26H,6-7,12-13H2

Standard InChI Key:  NUVSWLHAVWUMIB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.7531    1.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5770    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5093224

   ---

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: 458.92

Molecular Weight (Monoisotopic): 458.0703

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 88.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.96

CX Basic pKa: 3.81

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.13

References

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

Source

Source(1):

• Patent Bioactivity Data