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

ID: ALA4079762

Chembl Id: CHEMBL4079762

PubChem CID: 137650592

Max Phase: Preclinical

Molecular Formula: C28H23FN6O6S

Molecular Weight: 590.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C28H23FN6O6S/c29-18-10-8-17(9-11-18)16-23-27(37)34(28(38)42-23)15-5-1-4-14-30-26(36)19-6-2-3-7-20(19)31-21-12-13-22(35(39)40)25-24(21)32-41-33-25/h2-3,6-13,16,31H,1,4-5,14-15H2,(H,30,36)/b23-16-

Standard InChI Key:  ZEWVAMXMUWTHKF-KQWNVCNZSA-N

Alternative Forms

1. Parent:

   

   ALA4079762

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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: 590.59

Molecular Weight (Monoisotopic): 590.1384

AlogP: 5.65

#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: 6.14

CX LogD: 6.14

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -1.88

References

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

Source

Source(1):

• Patent Bioactivity Data