1-(5-(4-chlorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-(5-p-tolyl-1,3,4-oxadiazol-2-ylthio)ethanone

ID: ALA4526118

PubChem CID: 155543337

Max Phase: Preclinical

Molecular Formula: C24H19ClN4O2S2

Molecular Weight: 495.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(Cl)cc3)o2)cc1

Standard InChI:  InChI=1S/C24H19ClN4O2S2/c1-15-4-6-17(7-5-15)23-26-27-24(31-23)33-14-22(30)29-20(16-8-10-18(25)11-9-16)13-19(28-29)21-3-2-12-32-21/h2-12,20H,13-14H2,1H3

Standard InChI Key:  IMAMIWADQYFCJX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   13.3543  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3531  -13.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0612  -14.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7709  -13.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7680  -12.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0594  -12.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451  -14.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4738  -12.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2216  -12.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661  -12.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3548  -11.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5562  -11.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5791  -12.2291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0570  -11.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8700  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3478  -10.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2052  -12.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1611  -10.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4107  -10.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7477   -9.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0885  -10.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3135   -9.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403   -9.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3625   -8.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573   -9.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350  -10.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7126  -10.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1872   -9.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8501  -10.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5095   -9.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2540   -9.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4368   -9.1635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9784   -9.2151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  5  8  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 21 22  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
 19 28  1  0
 25 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4526118

   ---

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: 495.03

Molecular Weight (Monoisotopic): 494.0638

AlogP: 6.23

#Rotatable Bonds: 6

Polar Surface Area: 71.59

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -2.31

References

1. Fernandes GFDS, Fernandes BC, Valente V, Dos Santos JL..  (2019)  Recent advances in the discovery of small molecules targeting glioblastoma.,  164  [PMID:30583248] [10.1016/j.ejmech.2018.12.033]

2. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V..  (2020)  Recent advancements in the development of bioactive pyrazoline derivatives.,  205  [PMID:32795767] [10.1016/j.ejmech.2020.112666]

Source

Source(1):

• Scientific Literature