1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1H-1,2,3-triazole-4-carbohydrazide

ID: ALA5267796

Chembl Id: CHEMBL5267796

Max Phase: Preclinical

Molecular Formula: C19H15N9O4

Molecular Weight: 433.39

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C19H15N9O4/c1-11-2-4-12(5-3-11)10-21-23-19(29)15-16(13-6-8-14(9-7-13)28(30)31)27(26-22-15)18-17(20)24-32-25-18/h2-10H,1H3,(H2,20,24)(H,23,29)/b21-10+

Standard InChI Key:  RMLOJVZIZFAOOU-UFFVCSGVSA-N

Alternative Forms

1. Parent:

   

   ALA5267796

   ---

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: 433.39

Molecular Weight (Monoisotopic): 433.1247

AlogP: 1.88

#Rotatable Bonds: 6

Polar Surface Area: 180.25

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.37

CX Basic pKa: 1.62

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -2.31

References

1. Wang Y, Qu C, Liu T, Wang C..  (2020)  PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships.,  203  [PMID:32679452] [10.1016/j.ejmech.2020.112612]

2. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature