2-(furan-2-yl)-5-(methylthio)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

ID: ALA1090123

Cas Number: 139181-27-4

PubChem CID: 11776764

Max Phase: Preclinical

Molecular Formula: C9H8N6OS

Molecular Weight: 248.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc(N)n2nc(-c3ccco3)nc2n1

Standard InChI:  InChI=1S/C9H8N6OS/c1-17-9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-16-5/h2-4H,1H3,(H2,10,11,12,13,14)

Standard InChI Key:  APSHQFCMMKRIFB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.6817   -4.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -5.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -5.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -4.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -5.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -5.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -4.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -3.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -4.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -5.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878   -5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829   -4.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -5.6801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  5  6  1  0
  2  3  2  0
  3  6  1  0
  1  2  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  8 11  1  0
  5  4  1  0
  2 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
  4 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1090123

   2-(Furan-2-yl)-5-(methylthio)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

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: 248.27

Molecular Weight (Monoisotopic): 248.0480

AlogP: 1.08

#Rotatable Bonds: 2

Polar Surface Area: 95.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: -2.40

References

1. Pastorin G, Federico S, Paoletta S, Corradino M, Cateni F, Cacciari B, Klotz KN, Gao ZG, Jacobson KA, Spalluto G, Moro S..  (2010)  Synthesis and pharmacological characterization of a new series of 5,7-disubstituted-[1,2,4]triazolo[1,5-a][1,3,5]triazine derivatives as adenosine receptor antagonists: A preliminary inspection of ligand-receptor recognition process.,  18  (7): [PMID:20304654] [10.1016/j.bmc.2010.02.039]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data