(E)-1-(4-chlorophenyl)-5-((5-iodofuran-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA4535110

PubChem CID: 2258931

Max Phase: Preclinical

Molecular Formula: C15H8ClIN2O3S

Molecular Weight: 458.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(I)o1

Standard InChI:  InChI=1S/C15H8ClIN2O3S/c16-8-1-3-9(4-2-8)19-14(21)11(13(20)18-15(19)23)7-10-5-6-12(17)22-10/h1-7H,(H,18,20,23)/b11-7+

Standard InChI Key:  UZLQMTQEYWGCCO-YRNVUSSQSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   19.4206  -14.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4206  -14.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1326  -15.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8447  -14.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8447  -14.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1326  -13.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1326  -12.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7068  -15.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5585  -15.3342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7049  -13.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7025  -12.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3647  -12.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1075  -11.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2825  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0300  -12.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1326  -16.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4161  -16.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158  -17.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1307  -17.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8476  -17.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8444  -16.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1318  -18.6276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.7955  -10.9260    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  8  2  0
  4  9  2  0
  1 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 14 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535110

   (5E)-1-(4-chlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

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: 458.66

Molecular Weight (Monoisotopic): 457.8989

AlogP: 3.37

#Rotatable Bonds: 2

Polar Surface Area: 62.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 4.25

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: -1.86

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data