2-(5-(2-(4-acetamidophenylsulfonamido)phenyl)-2H-tetrazol-2-yl)-N-(4-methoxyphenyl)acetamide

ID: ALA4449400

Chembl Id: CHEMBL4449400

PubChem CID: 155520783

Max Phase: Preclinical

Molecular Formula: C24H23N7O5S

Molecular Weight: 521.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1

Standard InChI:  InChI=1S/C24H23N7O5S/c1-16(32)25-17-9-13-20(14-10-17)37(34,35)29-22-6-4-3-5-21(22)24-27-30-31(28-24)15-23(33)26-18-7-11-19(36-2)12-8-18/h3-14,29H,15H2,1-2H3,(H,25,32)(H,26,33)

Standard InChI Key:  ZXFIIBLZAJQYAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449400

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 521.56

Molecular Weight (Monoisotopic): 521.1481

AlogP: 2.75

#Rotatable Bonds: 9

Polar Surface Area: 157.20

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.24

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -2.00

References

1. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS..  (2019)  Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents.,  163  [PMID:30530192] [10.1016/j.ejmech.2018.12.001]

Source

Source(1):

• Scientific Literature