2-((4-(4-fluorophenyl)-5-(1-(6-methoxynaphthalen-2-yl)ethyl)-4H-1,2,4-triazol-3-yl)thio)-N'-(2-(furan-2-yl)-5-nitrobenzylidene)acetohydrazide

ID: ALA5288600

Chembl Id: CHEMBL5288600

Max Phase: Preclinical

Molecular Formula: C34H27FN6O5S

Molecular Weight: 650.69

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(C(C)c3nnc(SCC(=O)N/N=C/c4cc([N+](=O)[O-])ccc4-c4ccco4)n3-c3ccc(F)cc3)ccc2c1

Standard InChI:  InChI=1S/C34H27FN6O5S/c1-21(22-5-6-24-18-29(45-2)13-7-23(24)16-22)33-38-39-34(40(33)27-10-8-26(35)9-11-27)47-20-32(42)37-36-19-25-17-28(41(43)44)12-14-30(25)31-4-3-15-46-31/h3-19,21H,20H2,1-2H3,(H,37,42)/b36-19+

Standard InChI Key:  VYEWNDLBCCPPGL-ODNPBWNPSA-N

Alternative Forms

1. Parent:

   

   ALA5288600

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 650.69

Molecular Weight (Monoisotopic): 650.1748

AlogP: 7.13

#Rotatable Bonds: 11

Polar Surface Area: 137.68

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa: 1.49

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -1.85

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature