N-[4-(Diethylamino)phenyl]thieno[2,3-d][1,2,3]thiadiazole-6-carboxamide

ID: ALA4564721

PubChem CID: 155560086

Max Phase: Preclinical

Molecular Formula: C15H16N4OS2

Molecular Weight: 332.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(NC(=O)c2csc3nnsc23)cc1

Standard InChI:  InChI=1S/C15H16N4OS2/c1-3-19(4-2)11-7-5-10(6-8-11)16-14(20)12-9-21-15-13(12)22-18-17-15/h5-9H,3-4H2,1-2H3,(H,16,20)

Standard InChI Key:  CMFWFDPMQRFIQK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.8034  -25.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7972  -26.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5761  -26.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0632  -25.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5861  -25.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8845  -25.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2930  -26.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1143  -26.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5163  -27.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369  -27.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7547  -26.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3418  -25.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5226  -25.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5760  -26.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9813  -27.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8026  -27.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9879  -25.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8092  -25.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3015  -25.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5681  -27.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7842  -27.6497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3063  -26.9839    0.0000 N   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  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
  6 19  2  0
  3 20  1  0
 20 21  1  0
 21 22  2  0
  2 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4564721

   ---

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: 332.45

Molecular Weight (Monoisotopic): 332.0766

AlogP: 3.85

#Rotatable Bonds: 5

Polar Surface Area: 58.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.44

CX Basic pKa: 5.43

CX LogP: 3.83

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -2.34

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source

Source(1):

• Scientific Literature