(E)-1-(2,5-dichlorothiophen-3-yl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one

ID: ALA5286673

Max Phase: Preclinical

Molecular Formula: C15H13Cl2NOS

Molecular Weight: 326.25

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)sc2Cl)cc1

Standard InChI:  InChI=1S/C15H13Cl2NOS/c1-18(2)11-6-3-10(4-7-11)5-8-13(19)12-9-14(16)20-15(12)17/h3-9H,1-2H3/b8-5+

Standard InChI Key:  CTQVHVUMLFHEFW-VMPITWQZSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.7920    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -0.5791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    0.1351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -0.9911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  6 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 15  1  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  1  1  0
 17 19  1  0
 15 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286673

   ---

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: 326.25

Molecular Weight (Monoisotopic): 325.0095

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -1.05

References

1. Manzoor S, Hoda N..  (2020)  A comprehensive review of monoamine oxidase inhibitors as Anti-Alzheimer's disease agents: A review.,  206  [PMID:32942081] [10.1016/j.ejmech.2020.112787]

Source

Source(1):

• Scientific Literature