N-(5-Ethyl-1,3,4-thiadiazol-2-yl)biphenyl-4-sulfonamide

ID: ALA1685060

PubChem CID: 53321032

Max Phase: Preclinical

Molecular Formula: C16H15N3O2S2

Molecular Weight: 345.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nnc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)s1

Standard InChI:  InChI=1S/C16H15N3O2S2/c1-2-15-17-18-16(22-15)19-23(20,21)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,18,19)

Standard InChI Key:  HSBQOVOWBGDBOY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0498    3.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748    3.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623    2.5667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    2.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    3.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    3.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    1.9352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0259   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7403    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0267    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  2  0
  3  6  1  0
  6  7  2  0
  3  2  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  7  8  1  0
  9 16  1  0
  4  5  1  0
 16 17  2  0
  8  9  2  0
 17 18  1  0
  5  3  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  3  2  0
 20 21  2  0
 21 16  1  0
 10 11  2  0
 14 22  1  0
 11  6  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1685060

   N-(5-Ethyl-1,3,4-thiadiazol-2-yl)biphenyl-4-sulfonamide

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: 345.45

Molecular Weight (Monoisotopic): 345.0606

AlogP: 3.57

#Rotatable Bonds: 5

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.58

CX Basic pKa: 0.48

CX LogP: 3.39

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.97

References

1. Ahad AM, Zuohe S, Du-Cuny L, Moses SA, Zhou LL, Zhang S, Powis G, Meuillet EJ, Mash EA..  (2011)  Development of sulfonamide AKT PH domain inhibitors.,  19  (6): [PMID:21353784] [10.1016/j.bmc.2011.01.049]

Source

Source(1):

• Scientific Literature