Common name
2,5-dimethyl-3,4-dihydropyrido[4,3-b]indol-1-one
IUPAC name
2,5-dimethyl-3,4-dihydropyrido[4,3-b]indol-1-one
SMILES
O=C1N(CCc2c1c3c(n2C)cccc3)C
Common name
2,5-dimethyl-3,4-dihydropyrido[4,3-b]indol-1-one
IUPAC name
2,5-dimethyl-3,4-dihydropyrido[4,3-b]indol-1-one
SMILES
O=C1N(CCc2c1c3c(n2C)cccc3)C
INCHI
InChI=1S/C13H14N2O/c1-14-8-7-11-12(13(14)16)9-5-3-4-6-10(9)15(11)2/h3-6H,7-8H2,1-2H3
FORMULA
C13H14N2O
Common name
2,5-dimethyl-3,4-dihydropyrido[4,3-b]indol-1-one
IUPAC name
2,5-dimethyl-3,4-dihydropyrido[4,3-b]indol-1-one
Molecular weight
223.335
clogP
1.042
clogS
-2.068
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
24.75
Number of Rings
3
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00823 | Alosetron |
|
Gastrointestinal Agents; Serotonin Antagonists; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Serotonin Receptor Antagonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Antiemetics Antagonists; | Only for the treatment of symptoms of severe diarrhea-predominant irritable bowel syndrome (IBS) in women with chronic symptoms (generally lasting greater than 6 months) who does not present with anatomic or biochemical GI abnormalities and have not responded to conventional therapy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qb3_ligand_4_4.mol2 | 4qb3 | 1 | -7.71 | C(C[N@H+]1[C@@H]2CCNC(=O)[C@@H]2[C@H]2[C@H]1CCCC2)CC | 18 |
| 4qb3_ligand_3_9.mol2 | 4qb3 | 1 | -7.50 | C(C[N@H+]1[C@@H]2CCNC(=O)[C@@H]2[C@H]2[C@H]1CCCC2)C | 17 |
| 4qb3_ligand_2_9.mol2 | 4qb3 | 1 | -7.34 | CC[N@H+]1[C@@H]2CCNC(=O)[C@@H]2[C@H]2[C@H]1CCCC2 | 16 |
| 4qb3_ligand_1_4.mol2 | 4qb3 | 1 | -7.10 | C[N@H+]1[C@@H]2CCNC(=O)[C@@H]2[C@H]2[C@H]1CCCC2 | 15 |
| 4qb3_ligand_frag_0.mol2 | 4qb3 | 1 | -7.05 | [C@@H]12CCNC(=O)[C@@H]1[C@H]1[C@H]([NH2+]2)CCCC1 | 14 |
| 2cf8_ligand_2_3.mol2 | 2cf8 | 0.9375 | -7.24 | C(C)(C)[C@@H]1[C@H]2[C@H]3[N@@H+](C[C@H]2C(=O)N1C)CCC3 | 16 |
| 2cf9_ligand_2_4.mol2 | 2cf9 | 0.9375 | -7.21 | C(C)(C)[C@@H]1[C@H]2[C@H]3[N@@H+](C[C@H]2C(=O)N1C)CCC3 | 16 |
| 1ypg_ligand_2_3.mol2 | 1ypg | 0.9375 | -7.17 | C1[N@H+]2CCC[C@H]2[C@@H]2[C@H](N(C(=O)[C@H]12)C)C(C)C | 16 |
| 2cf8_ligand_1_1.mol2 | 2cf8 | 0.9375 | -7.16 | C(C)(C)[C@@H]1[C@H]2[C@H]3[N@@H+](C[C@H]2C(=O)N1)CCC3 | 15 |
| 2cf9_ligand_1_1.mol2 | 2cf9 | 0.9375 | -7.14 | C(C)(C)[C@@H]1[C@H]2[C@H]3[N@@H+](C[C@H]2C(=O)N1)CCC3 | 15 |
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