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

ID: ALA4081781

Chembl Id: CHEMBL4081781

PubChem CID: 137647411

Max Phase: Preclinical

Molecular Formula: C30H28N6O6S

Molecular Weight: 600.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H28N6O6S/c1-2-19-10-12-20(13-11-19)18-25-29(38)35(30(39)43-25)17-7-3-6-16-31-28(37)21-8-4-5-9-22(21)32-23-14-15-24(36(40)41)27-26(23)33-42-34-27/h4-5,8-15,18,32H,2-3,6-7,16-17H2,1H3,(H,31,37)/b25-18-

Standard InChI Key:  SCQQXIMEDDOVSB-BWAHOGKJSA-N

Alternative Forms

1. Parent:

   

   ALA4081781

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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: 600.66

Molecular Weight (Monoisotopic): 600.1791

AlogP: 6.07

#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: 13.72

CX Basic pKa: ┄

CX LogP: 6.96

CX LogD: 6.96

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: -1.72

References

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

Source

Source(1):

• Patent Bioactivity Data