Common name
2-[(1R)-1-methylpropyl]-4H-1,2,4-triazol-3-one
IUPAC name
2-[(1R)-1-methylpropyl]-4H-1,2,4-triazol-3-one
SMILES
O=c1[nH]cnn1C(CC)C
Common name
2-[(1R)-1-methylpropyl]-4H-1,2,4-triazol-3-one
IUPAC name
2-[(1R)-1-methylpropyl]-4H-1,2,4-triazol-3-one
SMILES
O=c1[nH]cnn1C(CC)C
INCHI
InChI=1S/C6H11N3O/c1-3-5(2)9-6(10)7-4-8-9/h4-5H,3H2,1-2H3,(H,7,8,10)/t5-/m1/s1
FORMULA
C6H11N3O
Common name
2-[(1R)-1-methylpropyl]-4H-1,2,4-triazol-3-one
IUPAC name
2-[(1R)-1-methylpropyl]-4H-1,2,4-triazol-3-one
Molecular weight
141.171
clogP
-2.204
clogS
-0.724
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
41.46
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01013 | Itraconazole |
|
Antifungal Agents; Antiprotozoal Agents; 14-alpha Demethylase Inhibitors; Antiinfectives for Systemic Use; Triazole Derivatives; Antimycotics for Systemic Use; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of the following fungal infections in immunocompromised and non-immunocompromised patients: pulmonary and extrapulmonary blastomycosis, histoplasmosis, aspergillosis, and onychomycosis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g1q_ligand_1_3.mol2 | 2g1q | 0.666667 | -5.93 | C(C)NC(=O)N1NCCC1 | 10 |
| 2g1q_ligand_2_9.mol2 | 2g1q | 0.637931 | -6.22 | C(C)NC(=O)N1NCC[C@@H]1C | 11 |
| 2g1q_ligand_3_16.mol2 | 2g1q | 0.596774 | -6.23 | C(C)NC(=O)N1NCC[C@@H]1CC | 12 |
| 2g1q_ligand_frag_1.mol2 | 2g1q | 0.588235 | -5.72 | C1NN(CC1)C(=O)N | 8 |
| 2g1q_ligand_1_2.mol2 | 2g1q | 0.563636 | -6.01 | C1NN([C@H](C1)C)C(=O)N | 9 |
| 1pro_ligand_3_0.mol2 | 1pro | 0.544118 | -6.11 | [N@H+]1(C[C@H](CN(C(=O)N1C)C)O)C | 12 |
| 1pro_ligand_2_0.mol2 | 1pro | 0.544118 | -5.99 | CN1[N@H+](C)C[C@H](CNC1=O)O | 11 |
| 2g1q_ligand_2_10.mol2 | 2g1q | 0.525424 | -6.02 | C1NN([C@H](C1)CC)C(=O)N | 10 |
| 4o2p_ligand_2_23.mol2 | 4o2p | 0.507692 | -6.09 | S=C1NC[C@@H]2[C@H](N1)N(NC2)C | 11 |
110 ,
12
