N-(6-(5-(4-fluorobenzylidene)-2,4-dioxothiazolidin-3-yl)hexyl)-4-(7-nitrobenzo[c][1,2,5]oxadiazol-4-ylamino)benzamide

ID: ALA4105521

Chembl Id: CHEMBL4105521

PubChem CID: 46843898

Max Phase: Preclinical

Molecular Formula: C29H25FN6O6S

Molecular Weight: 604.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1

Standard InChI:  InChI=1S/C29H25FN6O6S/c30-20-9-5-18(6-10-20)17-24-28(38)35(29(39)43-24)16-4-2-1-3-15-31-27(37)19-7-11-21(12-8-19)32-22-13-14-23(36(40)41)26-25(22)33-42-34-26/h5-14,17,32H,1-4,15-16H2,(H,31,37)/b24-17-

Standard InChI Key:  ZUZBRSBHYNTKJU-ULJHMMPZSA-N

Alternative Forms

1. Parent:

   

   ALA4105521

   N-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexyl]-4-[(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: 604.62

Molecular Weight (Monoisotopic): 604.1540

AlogP: 6.04

#Rotatable Bonds: 12

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: ┄

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: -1.81

References

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

Source

Source(1):

• Patent Bioactivity Data