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

ID: ALA4796552

PubChem CID: 801147

Max Phase: Preclinical

Molecular Formula: C10H9N3O2S

Molecular Weight: 235.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cccc1C=C1C(=O)NC(=S)NC1=O

Standard InChI:  InChI=1S/C10H9N3O2S/c1-13-4-2-3-6(13)5-7-8(14)11-10(16)12-9(7)15/h2-5H,1H3,(H2,11,12,14,15,16)

Standard InChI Key:  IBCLSEAUKSTXPP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   15.7921   -5.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7921   -6.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5041   -7.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2162   -6.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2162   -5.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5041   -5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0782   -7.0804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5041   -4.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9300   -7.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9319   -5.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6451   -5.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7286   -6.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5351   -6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9497   -6.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   -5.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5717   -4.7025    0.0000 C   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
  2  7  2  0
  6  8  2  0
  4  9  2  0
  5 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
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4796552

   5-((1-methyl-1H-pyrrol-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-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: 235.27

Molecular Weight (Monoisotopic): 235.0415

AlogP: -0.06

#Rotatable Bonds: 1

Polar Surface Area: 63.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.43

CX Basic pKa: ┄

CX LogP: 0.90

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.41

Np Likeness Score: -1.56

References

1. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

Source

Source(1):

• Scientific Literature