(E)-1-ethyl-5-((1-methyl-1H-pyrrol-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA4531807

PubChem CID: 1606258

Max Phase: Preclinical

Molecular Formula: C12H13N3O2S

Molecular Weight: 263.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1C(=O)/C(=C/c2cccn2C)C(=O)NC1=S

Standard InChI:  InChI=1S/C12H13N3O2S/c1-3-15-11(17)9(10(16)13-12(15)18)7-8-5-4-6-14(8)2/h4-7H,3H2,1-2H3,(H,13,16,18)/b9-7+

Standard InChI Key:  OTCKMVDGIBNRAU-VQHVLOKHSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.7653  -11.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812  -10.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913  -11.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917  -11.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759  -12.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596  -11.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437  -12.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764  -13.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910  -13.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9098  -12.3534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   -9.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542  -10.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605   -9.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -9.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -8.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -8.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -9.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5477   -9.3849    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  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  4 10  2  0
  2 11  2  0
  1 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531807

   (5E)-1-Ethyl-5-[(1-methyl-1H-pyrrol-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: 263.32

Molecular Weight (Monoisotopic): 263.0728

AlogP: 0.67

#Rotatable Bonds: 2

Polar Surface Area: 54.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.69

CX Basic pKa: ┄

CX LogP: 1.48

CX LogD: 1.30

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.48

Np Likeness Score: -1.92

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data