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2-amino-8-(2,3,5-tri-O-benzoyl-beta-D-ribofuranosyl)imidazo[1,2-a]-s-triazin-4-one ID: ALA3275940
PubChem CID: 70579938
Max Phase: Preclinical
Molecular Formula: C31H25N5O8
Molecular Weight: 595.57
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Nc1nc(=O)n2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2n1
Standard InChI: InChI=1S/C31H25N5O8/c32-29-33-30-35(16-17-36(30)31(40)34-29)25-24(44-28(39)21-14-8-3-9-15-21)23(43-27(38)20-12-6-2-7-13-20)22(42-25)18-41-26(37)19-10-4-1-5-11-19/h1-17,22-25H,18H2,(H2,32,34,40)/t22-,23-,24-,25-/m1/s1
Standard InChI Key: BWDTVZCOYGGRAE-ZGFBMJKBSA-N
Molfile:
RDKit 2D
44 49 0 0 0 0 0 0 0 0999 V2000
14.2775 -1.8166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2764 -2.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9911 -3.0568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9893 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7046 -1.8129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7049 -2.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4954 -2.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9837 -2.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4949 -1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5615 -3.0559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9869 -0.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7505 -3.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2680 -4.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7530 -5.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5377 -4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5374 -3.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3480 -5.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5231 -5.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1189 -6.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2940 -6.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5397 -7.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1328 -7.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5529 -8.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3787 -8.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7827 -7.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3603 -7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2571 -3.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2629 -5.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2840 -5.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0089 -6.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5805 -6.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9657 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6858 -3.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9544 -4.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3928 -3.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1124 -3.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1242 -2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4105 -2.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6938 -2.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0274 -7.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7515 -7.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4560 -7.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4321 -6.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7077 -5.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 1 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
2 10 1 0
4 11 2 0
12 7 1 1
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 12 1 0
14 17 1 1
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
16 27 1 6
15 28 1 6
28 29 1 0
29 30 1 0
29 31 2 0
27 32 1 0
32 33 1 0
32 34 2 0
33 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 33 1 0
30 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 30 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 595.57Molecular Weight (Monoisotopic): 595.1703AlogP: 2.68#Rotatable Bonds: 8Polar Surface Area: 166.34Molecular Species: NEUTRALHBA: 13HBD: 1#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 2.70CX LogP: 4.92CX LogD: 4.92Aromatic Rings: 5Heavy Atoms: 44QED Weighted: 0.21Np Likeness Score: 0.22
References 1. Kim SH, Bartholomew DG, Allen LB, Robins RK, Revankar GR.. (1978) Imidazo[1,2-a]-s-triazine nucleosides. Synthesis and antiviral activity of the N-bridgehead guanine, guanosine, and guanosine monophosphate analogues of imidazo[1,2-a]-s-triazine., 21 (9): [PMID:214563 ] [10.1021/jm00207a009 ]