Common name
(3R,4R)-3,4-dihydroxypentan-2-one
IUPAC name
(3R,4R)-3,4-dihydroxypentan-2-one
SMILES
O=C(C)C(C(O)C)O
Common name
(3R,4R)-3,4-dihydroxypentan-2-one
IUPAC name
(3R,4R)-3,4-dihydroxypentan-2-one
SMILES
O=C(C)C(C(O)C)O
INCHI
InChI=1S/C5H10O3/c1-3(6)5(8)4(2)7/h3,5-6,8H,1-2H3/t3-,5-/m1/s1
FORMULA
C5H10O3
Common name
(3R,4R)-3,4-dihydroxypentan-2-one
IUPAC name
(3R,4R)-3,4-dihydroxypentan-2-one
Molecular weight
118.131
clogP
-0.303
clogS
0.501
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
57.53
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01498 | Plicamycin |
|
Antineoplastic Agents; Protein Synthesis Inhibitors; Nucleic Acid Synthesis Inhibitors; Antibiotics, Antineoplastic; Fluorescent Dyes; Antineoplastic and Immunomodulating Agents; Cytotoxic Antibiotics and Related Substances; | For the treatment of testicular cancer, as well as hypercalcemia and hypercalciuria associated with a variety of advanced forms of cancer. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uat_ligand_4_15.mol2 | 4uat | 1 | -6.46 | C[C@H]([C@H](O)C(=O)C)O | 8 |
| 4uau_ligand_4_15.mol2 | 4uau | 1 | -6.44 | C[C@@H](O)[C@H](O)C(=O)C | 8 |
| 1m5w_ligand_3_0.mol2 | 1m5w | 1 | -6.14 | [C@@H](O)(C)[C@@H](C(=O)C)O | 8 |
| 4uat_ligand_3_36.mol2 | 4uat | 0.866667 | -6.16 | C[C@H]([C@H](O)C=O)O | 7 |
| 4uau_ligand_3_36.mol2 | 4uau | 0.866667 | -6.14 | C[C@@H](O)[C@H](O)C=O | 7 |
| 4uat_ligand_3_6.mol2 | 4uat | 0.866667 | -6.01 | [C@H](O)(CO)C(=O)C | 7 |
| 4uau_ligand_3_6.mol2 | 4uau | 0.866667 | -6.00 | C(O)[C@H](O)C(=O)C | 7 |
| 1m5w_ligand_2_0.mol2 | 1m5w | 0.866667 | -5.75 | C(O)[C@@H](C(=O)C)O | 7 |
| 4bt4_ligand.mol2 | 4bt4 | 0.823529 | -7.10 | O[C@@H](C)[C@](C)(O)C(=O)O | 10 |
106 ,
11
