Glycoside
GD007178
Name:
(2r,3r)-2,3-dihydroxy-4-{(2r)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-n-{(1r)-1-[4-(1h-pyrazol-1-yl)phenyl]ethyl}butanamideFormula:
C24H30O6N6S2Smiles:
CNc1nc([C@@H]2CCCN2C(=O)[C@H](O)[C@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1Aglycone:
CC(N)c1ccc(-n2cccn2)cc1.CNc1nc(C2CCCN2)c(S(C)(=O)=O)s1Sugarmoiety:
O=C(O)C(O)C(O)C(=O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.42 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 9 |
| MolWt: | 562.67 | Num_heavy_atoms: | 38 |
| TPSA: | 166.75 | NumAromaticRings: | 3 |
Unique Aglycone
AD01153
Formula: C11H13N3
Smiles:
CC(N)c1ccc(-n2cccn2)cc1| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.89 | Num_rotatable_bonds: | 2 |
| MolWt: | 187.25 | Num_heavy_atoms: | 14 |
| TPSA: | 43.84 | NumAromaticRings: | 2 |
AD05863
Formula: C9H15O2N3S2
Smiles:
CNc1nc(C2CCCN2)c(S(C)(=O)=O)s1| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | 1.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 261.37 | Num_heavy_atoms: | 16 |
| TPSA: | 71.09 | NumAromaticRings: | 1 |
