Common name
(1,3-dimethylindol-5-yl)carbamic acid
IUPAC name
(1,3-dimethylindol-5-yl)carbamic acid
SMILES
Cc1c2c(n(c1)C)ccc(c2)NC(=O)O
Common name
(1,3-dimethylindol-5-yl)carbamic acid
IUPAC name
(1,3-dimethylindol-5-yl)carbamic acid
SMILES
Cc1c2c(n(c1)C)ccc(c2)NC(=O)O
INCHI
InChI=1S/C11H12N2O2/c1-7-6-13(2)10-4-3-8(5-9(7)10)12-11(14)15/h3-6,12H,1-2H3,(H,14,15)
FORMULA
C11H12N2O2
Common name
(1,3-dimethylindol-5-yl)carbamic acid
IUPAC name
(1,3-dimethylindol-5-yl)carbamic acid
Molecular weight
213.297
clogP
0.044
clogS
-1.438
Frequency
0.0003
HBond Acceptor
2
HBond Donor
3
Total PolarSurface Area
53.77
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00416 | Zafirlukast |
|
Anti-Asthmatic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; 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 prophylaxis and chronic treatment of asthma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1wbs_ligand_3_16.mol2 | 1wbs | 0.820513 | -7.89 | C(=O)N[C@@H]1CC[C@H]2[NH2+]C[C@@H](CC)[C@@H]2C1 | 14 |
| 1wbs_ligand_2_9.mol2 | 1wbs | 0.820513 | -7.68 | C(=O)N[C@@H]1CC[C@H]2[NH2+]C[C@@H](C)[C@@H]2C1 | 13 |
| 1jev_ligand_3_281.mol2 | 1jev | 0.820513 | -7.48 | C(C[C@@H]1C[NH2+][C@@H]2[C@H]1CCCC2)NC=O | 14 |
| 1wbs_ligand_1_2.mol2 | 1wbs | 0.820513 | -7.34 | C(=O)N[C@@H]1CC[C@H]2[NH2+]CC[C@@H]2C1 | 12 |
| 1wbv_ligand_1_2.mol2 | 1wbv | 0.820513 | -7.26 | C(=O)N[C@H]1CC[C@H]2[NH2+]CC[C@@H]2C1 | 12 |
| 4in9_ligand_3_70.mol2 | 4in9 | 0.820513 | -7.10 | [C@H]1(C[NH2+][C@@H]2[C@@H]1CCCC2)CCNC=O | 14 |
| 3dow_ligand_3_304.mol2 | 3dow | 0.820513 | -6.91 | C(NC=O)C[C@H]1C[NH2+][C@H]2[C@@H]1CCCC2 | 14 |
| 1ad8_ligand_3_131.mol2 | 1ad8 | 0.820513 | -6.88 | N(C=O)CC[C@@H]1C[NH2+][C@@H]2[C@H]1CCCC2 | 14 |
114 ,
12
