3-[(3,5-Dinitrobenzyl)sulfanyl]-4-hexyl-5-phenyl-4H-1,2,4-triazole

ID: ALA4586934

Chembl Id: CHEMBL4586934

PubChem CID: 155566690

Max Phase: Preclinical

Molecular Formula: C21H23N5O4S

Molecular Weight: 441.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccccc1

Standard InChI:  InChI=1S/C21H23N5O4S/c1-2-3-4-8-11-24-20(17-9-6-5-7-10-17)22-23-21(24)31-15-16-12-18(25(27)28)14-19(13-16)26(29)30/h5-7,9-10,12-14H,2-4,8,11,15H2,1H3

Standard InChI Key:  DAVGFGMOXKZNSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4586934

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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: 441.51

Molecular Weight (Monoisotopic): 441.1471

AlogP: 5.63

#Rotatable Bonds: 11

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: 1.38

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.16

Np Likeness Score: -1.85

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