N-(4-(5-(4-ethylbenzylidene)-2,4-dioxothiazolidin-3-yl)butyl)-2-(7-nitrobenzo[c][1,2,5]oxadiazol-4-ylamino)benzamide

ID: ALA4082223

Chembl Id: CHEMBL4082223

PubChem CID: 46843829

Max Phase: Preclinical

Molecular Formula: C29H26N6O6S

Molecular Weight: 586.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(/C=C2\SC(=O)N(CCCCNC(=O)c3ccccc3Nc3ccc([N+](=O)[O-])c4nonc34)C2=O)cc1

Standard InChI:  InChI=1S/C29H26N6O6S/c1-2-18-9-11-19(12-10-18)17-24-28(37)34(29(38)42-24)16-6-5-15-30-27(36)20-7-3-4-8-21(20)31-22-13-14-23(35(39)40)26-25(22)32-41-33-26/h3-4,7-14,17,31H,2,5-6,15-16H2,1H3,(H,30,36)/b24-17-

Standard InChI Key:  WUXYFODPRDZWMP-ULJHMMPZSA-N

Alternative Forms

1. Parent:

   

   ALA4082223

   N-[4-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butyl]-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 586.63

Molecular Weight (Monoisotopic): 586.1635

AlogP: 5.68

#Rotatable Bonds: 11

Polar Surface Area: 160.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.72

CX Basic pKa: ┄

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -1.79

References

1.  (2014)  Linked Myc-max small molecule inhibitors, 

Source

Source(1):

• Patent Bioactivity Data