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

ID: ALA5282959

Max Phase: Preclinical

Molecular Formula: C22H17Cl2N3O5S3

Molecular Weight: 570.50

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2cccs2)cs1

Standard InChI:  InChI=1S/C22H17Cl2N3O5S3/c23-15-5-8-19(17(24)10-15)32-12-21(28)27(22-25-18(13-34-22)20-2-1-9-33-20)11-14-3-6-16(7-4-14)26-35(29,30)31/h1-10,13,26H,11-12H2,(H,29,30,31)

Standard InChI Key:  WKPWGLNUKDSSLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.2037    1.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4489   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9215    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.7067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    0.2312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 30 29  1  0
 31 30  2  0
 32 31  1  0
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 24 33  1  0
 29 34  1  0
 31 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282959

   ---

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: 570.50

Molecular Weight (Monoisotopic): 568.9707

AlogP: 6.01

#Rotatable Bonds: 9

Polar Surface Area: 108.83

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.87

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -2.14

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