Common name
indoline
IUPAC name
indoline
SMILES
N1c2c(cccc2)CC1
Common name
indoline
IUPAC name
indoline
SMILES
N1c2c(cccc2)CC1
INCHI
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
FORMULA
C8H9N
Common name
indoline
IUPAC name
indoline
Molecular weight
119.164
clogP
2.302
clogS
-2.344
Frequency
0.0007
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
2
Rotatable Bond
0
| 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 . |
| FDBD01486 | Lanreotide |
|
Antineoplastic Agents; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Somatostatin and Analogues; | Lanreotide is a somatostatin analog approved for treatment of neuroendocrine tumours and acromegaly. (2). |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tmn_ligand_frag_10.mol2 | 1tmn | 1 | -5.96 | C1CNc2c1cccc2 | 9 |
| 3cp9_ligand_frag_2.mol2 | 3cp9 | 0.981818 | -7.13 | c1ccc2c(c1)NCC2(C)C | 11 |
| 3bkl_ligand_1_0.mol2 | 3bkl | 0.981818 | -6.77 | c12ccccc1NC[C@@H]2C | 10 |
| 1tmn_ligand_1_5.mol2 | 1tmn | 0.981818 | -6.22 | [C@@H]1(CNc2c1cccc2)C | 10 |
| 2ovz_ligand_1_0.mol2 | 2ovz | 0.981818 | -5.86 | C[C@H]1c2ccccc2NC1 | 10 |
| 3bl1_ligand_frag_3.mol2 | 3bl1 | 0.915254 | -6.04 | N1[C@H](Cc2c1cccc2)C | 10 |
| 2ovz_ligand_2_0.mol2 | 2ovz | 0.870968 | -5.93 | C([C@H]1c2ccccc2NC1)C | 11 |
| 2xjj_ligand_frag_0.mol2 | 2xjj | 0.818182 | -7.52 | CC1(CNc2c1ccc(c2)O)C | 12 |
100 ,
11
