N-[4-[Ethyl(isopropyl)amino]phenyl]isothiazole-4-carboxamide

ID: ALA4573705

PubChem CID: 155563237

Max Phase: Preclinical

Molecular Formula: C15H19N3OS

Molecular Weight: 289.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H19N3OS/c1-4-18(11(2)3)14-7-5-13(6-8-14)17-15(19)12-9-16-20-10-12/h5-11H,4H2,1-3H3,(H,17,19)

Standard InChI Key:  ZAJXIXCPAWYANV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   16.5792  -27.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730  -28.4391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3519  -28.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8431  -28.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3618  -27.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6603  -28.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0742  -27.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0636  -28.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8808  -28.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2822  -29.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0986  -29.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5133  -28.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1056  -28.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905  -28.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3305  -28.7819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7347  -29.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7434  -28.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5519  -29.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5605  -28.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3391  -27.3665    0.0000 C   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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4573705

   ---

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: 289.40

Molecular Weight (Monoisotopic): 289.1249

AlogP: 3.63

#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: 5.42

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 20

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