Common name
5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
IUPAC name
5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
SMILES
S(=O)(=O)(N1CCCC1)Cc2cc3c([nH]cc3)cc2
Common name
5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
IUPAC name
5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
SMILES
S(=O)(=O)(N1CCCC1)Cc2cc3c([nH]cc3)cc2
INCHI
InChI=1S/C13H16N2O2S/c16-18(17,15-7-1-2-8-15)10-11-3-4-13-12(9-11)5-6-14-13/h3-6,9,14H,1-2,7-8,10H2
FORMULA
C13H16N2O2S
Common name
5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
IUPAC name
5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
Molecular weight
264.343
clogP
1.995
clogS
-3.304
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total Polar
Surface Area
53.17
Number of Rings
3
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00775 | Almotriptan |
|
Analgesics; Serotonin Antagonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of acute migraine headache in adults. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wf4_ligand_1_6.mol2 | 2wf4 | 0.797297 | -7.18 | C(C)[N@H+]1[C@H]2[C@H]3[C@H](CCC2)N(S(=O)(=O)CC[C@H]3C1)C | 18 |
| 2wf4_ligand_frag_4.mol2 | 2wf4 | 0.797297 | -6.81 | C1C[C@H]2[C@@H]3[C@@H](C1)[NH2+]C[C@@H]3CCS(=O)(=O)N2C | 16 |
| 4qt1_ligand_2_2.mol2 | 4qt1 | 0.716667 | -6.83 | S(=O)(=O)(N1CCCCC1)CC(C)C | 13 |
586 ,
59
