5-(5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,3,4-oxadiazol-2-yl)pyridin-2(1H)-one

ID: ALA2252698

PubChem CID: 135912101

Max Phase: Preclinical

Molecular Formula: C10H7N5O2S

Molecular Weight: 261.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnsc1-c1nnc(-c2ccc(=O)[nH]c2)o1

Standard InChI:  InChI=1S/C10H7N5O2S/c1-5-8(18-15-12-5)10-14-13-9(17-10)6-2-3-7(16)11-4-6/h2-4H,1H3,(H,11,16)

Standard InChI Key:  ZWQAVDKCAPDHDC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.9227  -21.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390  -22.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865  -21.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128  -22.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445  -22.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613  -23.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061  -20.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734  -22.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472  -22.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155  -21.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986  -21.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146  -22.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619  -23.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313  -23.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539  -22.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4021  -22.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329  -21.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244  -23.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
 15 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252698

   ---

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: 261.27

Molecular Weight (Monoisotopic): 261.0320

AlogP: 1.25

#Rotatable Bonds: 2

Polar Surface Area: 97.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.11

CX Basic pKa: ┄

CX LogP: -0.37

CX LogD: -0.37

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.42

References

1. Fan Z, Shi Z, Zhang H, Liu X, Bao L, Ma L, Zuo X, Zheng Q, Mi N..  (2009)  Synthesis and biological activity evaluation of 1,2,3-thiadiazole derivatives as potential elicitors with highly systemic acquired resistance.,  57  (10): [PMID:21314199] [10.1021/jf8031364]

Source

Source(1):

• Scientific Literature