2-(5-(4-(tosyloxy)pheny1)-1H-tetrazol-l-yl)benzoicacid

ID: ALA2281464

Chembl Id: CHEMBL2281464

PubChem CID: 76316267

Max Phase: Preclinical

Molecular Formula: C21H16N4O5S

Molecular Weight: 436.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nnnn3-c3ccccc3C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C21H16N4O5S/c1-14-6-12-17(13-7-14)31(28,29)30-16-10-8-15(9-11-16)20-22-23-24-25(20)19-5-3-2-4-18(19)21(26)27/h2-13H,1H3,(H,26,27)

Standard InChI Key:  TVNYMKJIQQEFBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2281464

   2-[5-[4-(4-Methylphenyl)sulfonyloxyphenyl]tetrazol-1-yl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.45

Molecular Weight (Monoisotopic): 436.0841

AlogP: 3.10

#Rotatable Bonds: 6

Polar Surface Area: 124.27

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.23

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 0.98

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.35

References

1. Habib OMO, Hassan HM, El-Mekabaty A.  (2013)  Novel quinazolinone derivatives: synthesis and antimicrobial activity,  22  (2): [10.1007/s00044-012-0079-x]

Source

Source(1):

• Scientific Literature