SID17503744

ID: ALA3214583

PubChem CID: 1104349

Max Phase: Preclinical

Molecular Formula: C21H19N5O3S2

Molecular Weight: 453.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O)cc1

Standard InChI:  InChI=1S/C21H19N5O3S2/c1-14-3-7-17(8-4-14)26-20(27)19(15(2)24-26)13-23-16-5-9-18(10-6-16)31(28,29)25-21-22-11-12-30-21/h3-13,27H,1-2H3,(H,22,25)/b23-13+

Standard InChI Key:  ILALVSRXKAQMFV-YDZHTSKRSA-N

Molfile:  

     RDKit          2D

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   -6.3803   11.3542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5727   14.2271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5739   11.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706   12.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   12.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    5.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590   15.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7677    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154    4.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    8.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1478    1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7349   15.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   16.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  8  1  0
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  2 29  1  0
  3 12  1  0
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  9 16  2  0
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 13 25  1  0
 14 21  2  0
 14 22  1  0
 15 18  2  0
 15 19  1  0
 17 23  2  0
 17 24  1  0
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 19 24  2  0
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 26 28  2  0
 27 28  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3214583

   4-[(3-Methyl-5-oxo-1-p-tolyl-1,5-dihydro-pyrazol-4-ylidenemethyl)-amino]-N-thiazol-2-yl-benzenesulfonamide

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: 453.55

Molecular Weight (Monoisotopic): 453.0929

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 109.47

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.17

CX Basic pKa: 2.28

CX LogP: 4.19

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -2.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays