SID56319647

ID: ALA1591932

Chembl Id: CHEMBL1591932

PubChem CID: 16314374

Max Phase: Preclinical

Molecular Formula: C22H23N3O5S

Molecular Weight: 441.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(-n2cccc2)c1

Standard InChI:  InChI=1S/C22H23N3O5S/c1-29-21-8-7-19(31(27,28)25-11-13-30-14-12-25)16-20(21)23-22(26)17-5-4-6-18(15-17)24-9-2-3-10-24/h2-10,15-16H,11-14H2,1H3,(H,23,26)

Standard InChI Key:  NQNBIGTYBJDVBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1591932

   N-(2-methoxy-5-morpholinosulfonyl-phenyl)-3-pyrrol-1-yl-benzamide

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: 441.51

Molecular Weight (Monoisotopic): 441.1358

AlogP: 2.76

#Rotatable Bonds: 6

Polar Surface Area: 89.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -2.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays