N-(3-(5-Phenylthiophen-2-yl)phenyl)acetamide

ID: ALA4227197

PubChem CID: 145968145

Max Phase: Preclinical

Molecular Formula: C18H15NOS

Molecular Weight: 293.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc(-c2ccc(-c3ccccc3)s2)c1

Standard InChI:  InChI=1S/C18H15NOS/c1-13(20)19-16-9-5-8-15(12-16)18-11-10-17(21-18)14-6-3-2-4-7-14/h2-12H,1H3,(H,19,20)

Standard InChI Key:  WSISOLKXKJZFLX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   21.0282   -4.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3206   -4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0300   -5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7382   -4.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4541   -4.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1600   -4.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8717   -4.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8694   -5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1594   -6.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4559   -5.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5776   -4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6244   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4124   -3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8587   -4.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3375   -4.6928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.6708   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0887   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9091   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3075   -4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8937   -4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0733   -4.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 14 16  1  0
  7 11  1  0
  4  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4227197

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.39

Molecular Weight (Monoisotopic): 293.0874

AlogP: 5.04

#Rotatable Bonds: 3

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -1.15

References

1. Alnabulsi S, Hussein B, Santina E, Alsalahat I, Kadirvel M, Magwaza RN, Bryce RA, Schwalbe CH, Baldwin AG, Russo I, Stratford IJ, Freeman S..  (2018)  Evaluation of analogues of furan-amidines as inhibitors of NQO2.,  28  (8): [PMID:29567345] [10.1016/j.bmcl.2018.03.025]

Source

Source(1):

• Scientific Literature