4-Benzyl-3-[(4-methoxybenzyl)sulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

ID: ALA4566132

Chembl Id: CHEMBL4566132

PubChem CID: 155560996

Max Phase: Preclinical

Molecular Formula: C24H19F3N4O3S

Molecular Weight: 500.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C24H19F3N4O3S/c1-34-21-9-7-17(8-10-21)15-35-23-29-28-22(30(23)14-16-5-3-2-4-6-16)18-11-19(24(25,26)27)13-20(12-18)31(32)33/h2-13H,14-15H2,1H3

Standard InChI Key:  PBANWSBNXBYNPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4566132

   ---

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: 500.50

Molecular Weight (Monoisotopic): 500.1130

AlogP: 6.22

#Rotatable Bonds: 8

Polar Surface Area: 83.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.19

CX LogP: 6.46

CX LogD: 6.46

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -1.96

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