SID56319589

ID: ALA1493864

Chembl Id: CHEMBL1493864

PubChem CID: 24980848

Max Phase: Preclinical

Molecular Formula: C23H32N4O6S2

Molecular Weight: 524.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1C

Standard InChI:  InChI=1S/C23H32N4O6S2/c1-4-26(5-2)35(31,32)22-16-20(10-9-18(22)3)25-23(28)17-24-19-7-6-8-21(15-19)34(29,30)27-11-13-33-14-12-27/h6-10,15-16,24H,4-5,11-14,17H2,1-3H3,(H,25,28)

Standard InChI Key:  KDQFNBFRSFIJGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1493864

   N-[3-(diethylsulfamoyl)-4-methyl-phenyl]-2-(3-morpholinosulfonylanilino)acetamide

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: 524.67

Molecular Weight (Monoisotopic): 524.1763

AlogP: 2.10

#Rotatable Bonds: 10

Polar Surface Area: 125.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.25

CX Basic pKa: 1.15

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -2.49

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays