N-[4-(Diethylamino)phenyl]isothiazole-4-carboxamide

ID: ALA4562108

PubChem CID: 155558758

Max Phase: Preclinical

Molecular Formula: C14H17N3OS

Molecular Weight: 275.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(NC(=O)c2cnsc2)cc1

Standard InChI:  InChI=1S/C14H17N3OS/c1-3-17(4-2)13-7-5-12(6-8-13)16-14(18)11-9-15-19-10-11/h5-10H,3-4H2,1-2H3,(H,16,18)

Standard InChI Key:  URPPOVKVCNRBDO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   16.1609  -18.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1547  -19.2244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336  -19.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4248  -18.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9436  -18.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2462  -18.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6505  -19.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4718  -19.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8779  -20.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6985  -20.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1121  -19.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7034  -18.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8842  -18.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9334  -19.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3429  -20.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1642  -20.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3495  -18.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1708  -18.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6590  -18.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  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
M  END

Alternative Forms

1. Parent:

   

   ALA4562108

   ---

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: 275.38

Molecular Weight (Monoisotopic): 275.1092

AlogP: 3.24

#Rotatable Bonds: 5

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 2.86

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -1.80

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