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5-((3-bromo-5-chloropyridin-4-yl)thio)-N-(4-(3-(dimethylamino)propoxy)phenyl)-1,3,4-thiadiazole-2-carboxamide

ID: ALA5288116

Max Phase: Preclinical

Molecular Formula: C19H19BrClN5O2S2

Molecular Weight: 528.88

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Br)s2)cc1

Standard InChI:  InChI=1S/C19H19BrClN5O2S2/c1-26(2)8-3-9-28-13-6-4-12(5-7-13)23-17(27)18-24-25-19(30-18)29-16-14(20)10-22-11-15(16)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,27)

Standard InChI Key:  ZMLZIOGJWVYGPZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.2294    1.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    0.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    1.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    0.4003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    0.6788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -0.4880    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -1.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129    0.2508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  4  2  1  0
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  8 13  2  0
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 15 14  1  0
 15 16  2  0
 17 15  1  0
 17 18  1  0
 19 18  1  0
 19 20  1  0
 20 21  1  0
 22 21  2  0
 22 23  1  0
 24 22  1  0
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 26 25  1  0
 27 26  2  0
 21 27  1  0
 27 28  1  0
 29 19  2  0
 29 30  1  0
 30 17  2  0
M  END

Alternative Forms

  1. Parent:

    ALA5288116

    ---

Associated Targets(Human)

USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 528.88Molecular Weight (Monoisotopic): 526.9852AlogP: 5.08#Rotatable Bonds: 9
Polar Surface Area: 80.24Molecular Species: BASEHBA: 8HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.86CX Basic pKa: 9.26CX LogP: 4.17CX LogD: 2.31
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.39Np Likeness Score: -1.85

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source