N-(4-nitro-1,3-dioxoisoindolin-2-yl)-4-sulfamoylbenzamide

ID: ALA5207009

PubChem CID: 168297880

Max Phase: Preclinical

Molecular Formula: C15H10N4O7S

Molecular Weight: 390.33

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(C(=O)NN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1

Standard InChI:  InChI=1S/C15H10N4O7S/c16-27(25,26)9-6-4-8(5-7-9)13(20)17-18-14(21)10-2-1-3-11(19(23)24)12(10)15(18)22/h1-7H,(H,17,20)(H2,16,25,26)

Standard InChI Key:  UNEYTOQJBQJNOQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.2587    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5485    1.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4519    1.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0248   -0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.4147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    1.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    0.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    1.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  25   1  26  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5207009

   ---

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: 390.33

Molecular Weight (Monoisotopic): 390.0270

AlogP: 0.18

#Rotatable Bonds: 4

Polar Surface Area: 169.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.34

CX Basic pKa: ┄

CX LogP: 0.50

CX LogD: 0.46

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.67

References

1. Kumar S, Rulhania S, Jaswal S, Monga V..  (2021)  Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors.,  209  [PMID:33121862] [10.1016/j.ejmech.2020.112923]

Source

Source(1):

• Scientific Literature