4-Benzyl-3-(benzylsulfanyl)-5-(3,5-dinitrophenyl)-4H-1,2,4-triazole

ID: ALA4443286

Chembl Id: CHEMBL4443286

PubChem CID: 151363208

Max Phase: Preclinical

Molecular Formula: C22H17N5O4S

Molecular Weight: 447.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C22H17N5O4S/c28-26(29)19-11-18(12-20(13-19)27(30)31)21-23-24-22(32-15-17-9-5-2-6-10-17)25(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2

Standard InChI Key:  OOWUCZZRHVPBRQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443286

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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: 447.48

Molecular Weight (Monoisotopic): 447.1001

AlogP: 5.10

#Rotatable Bonds: 8

Polar Surface Area: 116.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.11

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -1.80

References

1. Karabanovich G, Dušek J, Savková K, Pavliš O, Pávková I, Korábečný J, Kučera T, Kočová Vlčková H, Huszár S, Konyariková Z, Konečná K, Jand'ourek O, Stolaříková J, Korduláková J, Vávrová K, Pávek P, Klimešová V, Hrabálek A, Mikušová K, Roh J..  (2019)  Development of 3,5-Dinitrophenyl-Containing 1,2,4-Triazoles and Their Trifluoromethyl Analogues as Highly Efficient Antitubercular Agents Inhibiting Decaprenylphosphoryl-β-d-ribofuranose 2'-Oxidase.,  62  (17): [PMID:31393122] [10.1021/acs.jmedchem.9b00912]

Source

Source(1):

• Scientific Literature