2-methoxy-5-((5-nitro-1-propyl-1H-indol-3-yl)methyl)-N-(4-nitrophenylsulfonyl)benzamide

ID: ALA5205318

PubChem CID: 168295606

Max Phase: Preclinical

Molecular Formula: C26H24N4O8S

Molecular Weight: 552.57

Names and Identifiers

Canonical SMILES:  CCCn1cc(Cc2ccc(OC)c(C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)c2cc([N+](=O)[O-])ccc21

Standard InChI:  InChI=1S/C26H24N4O8S/c1-3-12-28-16-18(22-15-20(30(34)35)7-10-24(22)28)13-17-4-11-25(38-2)23(14-17)26(31)27-39(36,37)21-8-5-19(6-9-21)29(32)33/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,31)

Standard InChI Key:  JVEZFPJTRYXVMB-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  4  29   1  30  -1  37   1  38  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5205318

   ---

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: 552.57

Molecular Weight (Monoisotopic): 552.1315

AlogP: 4.59

#Rotatable Bonds: 10

Polar Surface Area: 163.68

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.18

CX Basic pKa: ┄

CX LogP: 5.44

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -1.21

References

1. Howard KC, Garneau-Tsodikova S..  (2022)  Selective Inhibition of the Periodontal Pathogen Porphyromonas gingivalis by Third-Generation Zafirlukast Derivatives.,  65  (21.0): [PMID:36273428] [10.1021/acs.jmedchem.2c01471]

Source

Source(1):

• Scientific Literature