N-(5-nitro-1,3-dioxoisoindolin-2-yl)-4-sulfamoylbenzamide

ID: ALA5203246

PubChem CID: 168293006

Max Phase: Preclinical

Molecular Formula: C15H10N4O7S

Molecular Weight: 390.33

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(C(=O)NN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1

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

Standard InChI Key:  RRAABMTZMWMWSD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.5440    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5625   -0.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2626   -0.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7395   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    0.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    0.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.3195    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:

   

   ALA5203246

   ---

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: 8.35

CX Basic pKa: ┄

CX LogP: 0.50

CX LogD: 0.46

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.70

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