5-chloro-2-methoxy-N-(2-(methylthio)benzo[d]thiazol-6-yl)benzenesulfonamide

ID: ALA4874369

PubChem CID: 50839898

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O3S3

Molecular Weight: 400.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2nc(SC)sc2c1

Standard InChI:  InChI=1S/C15H13ClN2O3S3/c1-21-12-6-3-9(16)7-14(12)24(19,20)18-10-4-5-11-13(8-10)23-15(17-11)22-2/h3-8,18H,1-2H3

Standard InChI Key:  LEECFTLKYBWOCK-UHFFFAOYSA-N

Molfile:  

 
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   10.7308  -19.3278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1392  -18.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220  -20.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7386  -21.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0247  -19.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4401  -19.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404  -20.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1484  -20.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559  -20.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1422  -19.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1358  -18.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249  -18.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1505  -21.7741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0289  -22.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211  -21.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7163  -22.3365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503  -23.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8615  -22.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438  -23.7899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266  -23.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4 19  2  0
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  9 10  2  0
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 18 19  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4874369

   5-Chloro-2-methoxy-N-[2-(methylsulfanyl)-1,3-benzothiazol-6-YL]benzene-1-sulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.93

Molecular Weight (Monoisotopic): 399.9777

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.82

CX Basic pKa: 1.45

CX LogP: 4.36

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -2.55

References

1. Lee S, Lee S, Cil O, Diez-Cecilia E, Anderson MO, Verkman AS..  (2018)  Nanomolar-Potency 1,2,4-Triazoloquinoxaline Inhibitors of the Kidney Urea Transporter UT-A1.,  61  (7.0): [PMID:29589443] [10.1021/acs.jmedchem.8b00343]

Source

Source(1):

• Scientific Literature