(4-(((4-methoxy-N-(4-phenylthiazol-2-yl)phenyl)sulfonamido)methyl)phenyl)sulfamic acid

ID: ALA5289174

Max Phase: Preclinical

Molecular Formula: C23H21N3O6S3

Molecular Weight: 531.64

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3ccccc3)cs2)cc1

Standard InChI:  InChI=1S/C23H21N3O6S3/c1-32-20-11-13-21(14-12-20)34(27,28)26(15-17-7-9-19(10-8-17)25-35(29,30)31)23-24-22(16-33-23)18-5-3-2-4-6-18/h2-14,16,25H,15H2,1H3,(H,29,30,31)

Standard InChI Key:  ZUGLODFGEJEFGF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 30 29  1  0
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 21 31  1  0
  1 32  2  0
  1 33  2  0
 24 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5289174

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 531.64

Molecular Weight (Monoisotopic): 531.0592

AlogP: 4.43

#Rotatable Bonds: 9

Polar Surface Area: 125.90

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.75

CX Basic pKa: ┄

CX LogP: 2.39

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.48

References

1. Zhang W, Wei Z, Huang G, Xie F, Zheng Z, Li S..  (2020)  Study of triaryl-based sulfamic acid derivatives as HPTPβ inhibitors.,  28  (23.0): [PMID:32992253] [10.1016/j.bmc.2020.115777]

Source

Source(1):

• Scientific Literature