SID24840227

ID: ALA1371792

Chembl Id: CHEMBL1371792

Cas Number: 716372-89-3

PubChem CID: 2325815

Max Phase: Preclinical

Molecular Formula: C21H23N3O5S2

Molecular Weight: 461.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1

Standard InChI:  InChI=1S/C21H23N3O5S2/c25-21-17-3-1-2-4-20(17)30-24(21)19-15-16(31(26,27)23-9-13-29-14-10-23)5-6-18(19)22-7-11-28-12-8-22/h1-6,15H,7-14H2

Standard InChI Key:  OQXGEGPDPXAQRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1371792

   2-(2-Morpholino-5-morpholinosulfonyl-phenyl)-1,2-benzothiazol-3-one

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: 461.57

Molecular Weight (Monoisotopic): 461.1079

AlogP: 1.91

#Rotatable Bonds: 4

Polar Surface Area: 81.08

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, Millán JL, Cosford ND..  (2014)  Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1.,  24  (17): [PMID:25124115] [10.1016/j.bmcl.2014.07.013]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays