Common name
(3R)-3-hydroxypyrrolidine-1-carbaldehyde
IUPAC name
(3R)-3-hydroxypyrrolidine-1-carbaldehyde
SMILES
OC1CCN(C1)C=O
Common name
(3R)-3-hydroxypyrrolidine-1-carbaldehyde
IUPAC name
(3R)-3-hydroxypyrrolidine-1-carbaldehyde
SMILES
OC1CCN(C1)C=O
INCHI
InChI=1S/C5H9NO2/c7-4-6-2-1-5(8)3-6/h4-5,8H,1-3H2/t5-/m1/s1
FORMULA
C5H9NO2
Common name
(3R)-3-hydroxypyrrolidine-1-carbaldehyde
IUPAC name
(3R)-3-hydroxypyrrolidine-1-carbaldehyde
Molecular weight
115.130
clogP
-0.074
clogS
0.587
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total Polar
Surface Area
40.54
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01381 | Icatibant |
|
Anti-Inflammatory Agents, Non-Steroidal; Adrenergic beta-Antagonists; Blood and Blood Forming Organs; Drugs Used in Hereditary Angioedema; Bradykinin B2 Receptor Antagonists; | Approved for use in acute attacks of hereditary angioedema (HAE). Investigated for use/treatment in angioedema, liver disease, and burns and burn infections. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bkt_ligand_frag_2.mol2 | 4bkt | 1 | -6.10 | C(=O)N1CC[C@H](C1)O | 8 |
| 4b9k_ligand_frag_1.mol2 | 4b9k | 1 | -6.09 | C(=O)N1CC[C@H](C1)O | 8 |
| 4w9f_ligand_frag_2.mol2 | 4w9f | 1 | -6.08 | C(=O)N1C[C@@H](CC1)O | 8 |
| 4w9h_ligand_frag_3.mol2 | 4w9h | 1 | -6.08 | C(=O)N1C[C@@H](CC1)O | 8 |
| 4w9i_ligand_frag_1.mol2 | 4w9i | 1 | -6.08 | C(=O)N1C[C@@H](CC1)O | 8 |
| 4w9c_ligand_frag_2.mol2 | 4w9c | 1 | -6.07 | C(=O)N1C[C@@H](CC1)O | 8 |
| 4w9e_ligand_frag_2.mol2 | 4w9e | 1 | -6.06 | C(=O)N1C[C@@H](CC1)O | 8 |
| 4b95_ligand_frag_0.mol2 | 4b95 | 1 | -6.05 | [C@H]1(CCN(C=O)C1)O | 8 |
| 4w9d_ligand_frag_2.mol2 | 4w9d | 1 | -6.05 | C(=O)N1C[C@@H](CC1)O | 8 |
107 ,
11
