Common name
1-ethylindoline
IUPAC name
1-ethylindoline
SMILES
C(N1c2c(cccc2)CC1)C
Common name
1-ethylindoline
IUPAC name
1-ethylindoline
SMILES
C(N1c2c(cccc2)CC1)C
INCHI
InChI=1S/C10H13N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-6H,2,7-8H2,1H3
FORMULA
C10H13N
Common name
1-ethylindoline
IUPAC name
1-ethylindoline
Molecular weight
147.217
clogP
2.415
clogS
-2.450
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01385 | Silodosin |
|
Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Genito Urinary System and Sex Hormones; Drugs Used in Benign Prostatic Hypertrophy; Urological Agents; CYP3A4 Inhibitors; | Treatment for symptomatic relief of benign prostatic hyperplasia . |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cp9_ligand_frag_2.mol2 | 3cp9 | 0.932203 | -7.13 | c1ccc2c(c1)NCC2(C)C | 11 |
| 3bkl_ligand_1_0.mol2 | 3bkl | 0.932203 | -6.77 | c12ccccc1NC[C@@H]2C | 10 |
| 1tmn_ligand_1_5.mol2 | 1tmn | 0.932203 | -6.22 | [C@@H]1(CNc2c1cccc2)C | 10 |
| 2ovz_ligand_1_0.mol2 | 2ovz | 0.932203 | -5.86 | C[C@H]1c2ccccc2NC1 | 10 |
| 1tmn_ligand_frag_10.mol2 | 1tmn | 0.915254 | -5.96 | C1CNc2c1cccc2 | 9 |
| 3bl1_ligand_frag_3.mol2 | 3bl1 | 0.873016 | -6.04 | N1[C@H](Cc2c1cccc2)C | 10 |
| 2ovz_ligand_2_0.mol2 | 2ovz | 0.833333 | -5.93 | C([C@H]1c2ccccc2NC1)C | 11 |
| 2xjj_ligand_frag_0.mol2 | 2xjj | 0.785714 | -7.52 | CC1(CNc2c1ccc(c2)O)C | 12 |
103 ,
11
