SID22409400

ID: ALA1353438

Chembl Id: CHEMBL1353438

PubChem CID: 3498913

Max Phase: Preclinical

Molecular Formula: C22H25N3O7S

Molecular Weight: 475.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccccc1

Standard InChI:  InChI=1S/C22H25N3O7S/c1-16-7-8-18(33(29,30)25-9-11-31-12-10-25)13-19(16)24-20(26)15-32-21(27)14-23-22(28)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)(H,24,26)

Standard InChI Key:  CUHJKQAIKKOBBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1353438

   [2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate

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: 475.52

Molecular Weight (Monoisotopic): 475.1413

AlogP: 0.93

#Rotatable Bonds: 8

Polar Surface Area: 131.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.59

CX Basic pKa: ┄

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays