1-(4,6-Dimethoxy-[1,3,5]triazin-2-ylethynyl)-cyclohexanol

ID: ALA365210

PubChem CID: 405238

Max Phase: Preclinical

Molecular Formula: C13H17N3O3

Molecular Weight: 263.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc(C#CC2(O)CCCCC2)nc(OC)n1

Standard InChI:  InChI=1S/C13H17N3O3/c1-18-11-14-10(15-12(16-11)19-2)6-9-13(17)7-4-3-5-8-13/h17H,3-5,7-8H2,1-2H3

Standard InChI Key:  LMWJVEWGYXMLDX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.1417   -2.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  5  2  0
  4  1  2  0
  5  1  1  0
  6  3  1  0
  7  6  1  0
  8  7  3  0
  9  8  1  0
 10  4  1  0
 11  5  1  0
 12  9  1  0
 13  9  1  0
 14  9  1  0
 15 10  1  0
 16 11  1  0
 17 14  1  0
 18 13  1  0
 19 17  1  0
  2  6  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA365210

   2-[2'-(1''-Hydroxycyclohex-1''-yl)-ethynyl]-4, 3,5-triazine

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: 263.30

Molecular Weight (Monoisotopic): 263.1270

AlogP: 0.94

#Rotatable Bonds: 2

Polar Surface Area: 77.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.96

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -0.11

References

1. Menicagli R, Samaritani S, Signore G, Vaglini F, Dalla Via L..  (2004)  In vitro cytotoxic activities of 2-alkyl-4,6-diheteroalkyl-1,3,5-triazines: new molecules in anticancer research.,  47  (19): [PMID:15341480] [10.1021/jm0495374]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays