N-(1,3,4-Thiadiazol-2-yl)biphenyl-4-sulfonamide

ID: ALA1685059

PubChem CID: 53322378

Max Phase: Preclinical

Molecular Formula: C14H11N3O2S2

Molecular Weight: 317.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1nncs1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C14H11N3O2S2/c18-21(19,17-14-16-15-10-20-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,16,17)

Standard InChI Key:  XZNYWZJAIRKFDM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.9461    3.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    3.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    3.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.8435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
 11  6  1  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
M  END

Alternative Forms

1. Parent:

   

   ALA1685059

   N-(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: 317.40

Molecular Weight (Monoisotopic): 317.0293

AlogP: 3.01

#Rotatable Bonds: 4

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: 6.53

CX Basic pKa: ┄

CX LogP: 2.57

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.92

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