(E)-4-(2-(2-Amino-6-(methylthio)pyrimidin-4-yl)vinyl)phenol

ID: ALA2419779

PubChem CID: 136239348

Max Phase: Preclinical

Molecular Formula: C13H13N3OS

Molecular Weight: 259.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1cc(/C=C/c2ccc(O)cc2)nc(N)n1

Standard InChI:  InChI=1S/C13H13N3OS/c1-18-12-8-10(15-13(14)16-12)5-2-9-3-6-11(17)7-4-9/h2-8,17H,1H3,(H2,14,15,16)/b5-2+

Standard InChI Key:  WSSWTZKODPCZAQ-GORDUTHDSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   32.7389   -9.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7377   -9.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4525  -10.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1689   -9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1661   -9.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4508   -8.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8789   -8.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5950   -9.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3078   -8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0222   -9.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7346   -8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7320   -7.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0109   -7.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3015   -7.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0050   -6.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4504   -9.0967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.1635   -8.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0230  -10.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
  2 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2419779

   ---

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: 259.33

Molecular Weight (Monoisotopic): 259.0779

AlogP: 2.66

#Rotatable Bonds: 3

Polar Surface Area: 72.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: 4.21

CX LogP: 3.39

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -0.30

References

1. Suryawanshi SN, Kumar S, Shivahare R, Pandey S, Tiwari A, Gupta S..  (2013)  Design, synthesis and biological evaluation of aryl pyrimidine derivatives as potential leishmanicidal agents.,  23  (18): [PMID:23910597] [10.1016/j.bmcl.2013.06.060]

Source

Source(1):

• Scientific Literature