N-(4-(2-(1H-indol-2-yl)thiazol-4-yl)phenyl)acetamide

ID: ALA5274899

Max Phase: Preclinical

Molecular Formula: C19H15N3OS

Molecular Weight: 333.42

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(-c2csc(-c3cc4ccccc4[nH]3)n2)cc1

Standard InChI:  InChI=1S/C19H15N3OS/c1-12(23)20-15-8-6-13(7-9-15)18-11-24-19(22-18)17-10-14-4-2-3-5-16(14)21-17/h2-11,21H,1H3,(H,20,23)

Standard InChI Key:  IRPSMTWDILNTOY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.8449   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -1.9937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -2.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    2.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    2.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  0
  1  5  2  0
  6  3  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 10  9  1  0
  6 10  1  0
  8 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
 15  1  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5274899

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 333.42

Molecular Weight (Monoisotopic): 333.0936

AlogP: 4.92

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.04

CX Basic pKa: 1.30

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -1.63

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature