(4-((2-(2,4-dichlorophenoxy)-N-(4-phenylthiazol-2-yl)acetamido)methyl)phenyl)sulfamic acid

ID: ALA5284575

Max Phase: Preclinical

Molecular Formula: C24H19Cl2N3O5S2

Molecular Weight: 564.47

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C24H19Cl2N3O5S2/c25-18-8-11-22(20(26)12-18)34-14-23(30)29(13-16-6-9-19(10-7-16)28-36(31,32)33)24-27-21(15-35-24)17-4-2-1-3-5-17/h1-12,15,28H,13-14H2,(H,31,32,33)

Standard InChI Key:  HCWQWUUSTYNJJY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.0561    1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6479   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9214    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7535    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    0.2780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 17  1  0
 18 17  1  0
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 13 23  2  0
 22 24  1  0
 25 24  2  0
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 27 26  2  0
 28 27  1  0
 29 28  2  0
 24 29  1  0
 30 19  2  0
 31 30  1  0
 32 31  2  0
 33 32  1  0
 34 33  2  0
 19 34  1  0
 30 35  1  0
 32 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284575

   ---

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: 564.47

Molecular Weight (Monoisotopic): 563.0143

AlogP: 5.94

#Rotatable Bonds: 9

Polar Surface Area: 108.83

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.73

CX Basic pKa: ┄

CX LogP: 3.88

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.86

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