2-(1-(4-chlorophenyl)-5-propyl-1H-pyrazol-4-yl)-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,3,4-oxadiazole

ID: ALA2252699

PubChem CID: 44128020

Max Phase: Preclinical

Molecular Formula: C17H15ClN6OS

Molecular Weight: 386.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1c(-c2nnc(-c3snnc3C)o2)cnn1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H15ClN6OS/c1-3-4-14-13(9-19-24(14)12-7-5-11(18)6-8-12)16-21-22-17(25-16)15-10(2)20-23-26-15/h5-9H,3-4H2,1-2H3

Standard InChI Key:  GEUKSJDOCULKEM-UHFFFAOYSA-N

Molfile:  

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   12.7113  -21.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588  -20.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3851  -21.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6167  -22.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4336  -22.2450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784  -20.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1457  -21.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8194  -21.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878  -20.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7709  -20.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5923  -21.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8240  -22.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6409  -22.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9142  -21.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2661  -21.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7489  -23.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2107  -24.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263  -24.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3780  -23.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9141  -22.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3262  -22.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5160  -22.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0182  -23.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4897  -25.0462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  9 12  1  0
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 20 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252699

   2-[1-(4-Chlorophenyl)-5-propylpyrazol-4-yl]-5-(4-methylthiadiazol-5-yl)-1,3,4-oxadiazole

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: 386.87

Molecular Weight (Monoisotopic): 386.0717

AlogP: 4.36

#Rotatable Bonds: 5

Polar Surface Area: 82.52

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.15

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.90

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