SID22402862

ID: ALA2005703

Chembl Id: CHEMBL2005703

PubChem CID: 6039355

Max Phase: Preclinical

Molecular Formula: C25H27N3O6S

Molecular Weight: 497.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C

Standard InChI:  InChI=1S/C25H27N3O6S/c1-5-11-26-22(30)15-27-23(14-21(29)25(2,3)4)35-20(24(27)31)13-18-9-10-19(34-18)16-7-6-8-17(12-16)28(32)33/h6-10,12-14H,5,11,15H2,1-4H3,(H,26,30)/b20-13+,23-14-

Standard InChI Key:  OUOSMUMRWCABEA-ALZGGJCBSA-N

Alternative Forms

1. Parent:

   

   ALA2005703

   2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide

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: 497.57

Molecular Weight (Monoisotopic): 497.1621

AlogP: 2.83

#Rotatable Bonds: 8

Polar Surface Area: 124.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays