SID24779904

ID: ALA1386952

Chembl Id: CHEMBL1386952

PubChem CID: 16187196

Max Phase: Preclinical

Molecular Formula: C23H22N2O6S

Molecular Weight: 454.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1

Standard InChI:  InChI=1S/C23H22N2O6S/c1-3-24(4-2)32(29,30)21-13-7-17(8-14-21)22(26)15-11-20-12-16-23(31-20)18-5-9-19(10-6-18)25(27)28/h5-16H,3-4H2,1-2H3/b15-11+

Standard InChI Key:  AJDKBYOTVAROML-RVDMUPIBSA-N

Alternative Forms

1. Parent:

   

   ALA1386952

   N,N-diethyl-4-[(E)-3-[5-(4-nitrophenyl)-2-furyl]acryloyl]benzenesulfonamide

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: 454.50

Molecular Weight (Monoisotopic): 454.1199

AlogP: 4.78

#Rotatable Bonds: 9

Polar Surface Area: 110.73

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays