Common name
3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
IUPAC name
3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILES
O=c1n2c(nnn1C)cnc2
Common name
3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
IUPAC name
3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILES
O=c1n2c(nnn1C)cnc2
INCHI
InChI=1S/C5H5N5O/c1-9-5(11)10-3-6-2-4(10)7-8-9/h2-3H,1H3
FORMULA
C5H5N5O
Common name
3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
IUPAC name
3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
Molecular weight
157.174
clogP
-4.831
clogS
0.158
Frequency
0.0003
HBond Acceptor
1
HBond Donor
3
Total PolarSurface Area
56.4
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00713 | Temozolomide |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; CYP3A4 Inhibitors; | For the treatment of adult patients diagnosed with anaplastic astrocytoma whose disease has progressed after therapy with nitrosourea and procarbazine, as well as concomitantly with radiation therapy for treatment of newly diagnosed glioblastoma multiforme. Also used as maintenance therapy for glioblastoma multiforme. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ipf_ligand_1_3.mol2 | 4ipf | 0.463768 | -5.67 | N1([C@H]([C@H]([NH2+]C1)C)C)C(=O)N1CC[N@H+](CC1)C | 16 |
| 4ipf_ligand_2_28.mol2 | 4ipf | 0.463768 | -5.65 | CC[N@@H+]1CCN(C(=O)N2[C@H]([C@H]([NH2+]C2)C)C)CC1 | 17 |
| 4j7e_ligand_2_10.mol2 | 4j7e | 0.457143 | -5.99 | C(C)[N@@H+]1CCN(C(=O)N2[C@H]([C@H]([NH2+][C@@H]2C)C)C)CC1 | 18 |
| 4j7e_ligand_1_2.mol2 | 4j7e | 0.457143 | -5.98 | C[N@@H+]1CCN(C(=O)N2[C@H]([C@H]([NH2+][C@@H]2C)C)C)CC1 | 17 |
| 1rv1_ligand_1_5.mol2 | 1rv1 | 0.454545 | -5.46 | C1[NH2+]CN(C(=O)N2CC[NH+](CC2)C)C1 | 14 |
| 2c9d_ligand_2_63.mol2 | 2c9d | 0.376471 | -6.53 | N1([C@H]2C(=O)NC(=O)N[C@H]2N(C1=O)C)C | 14 |
| 3m94_ligand_frag_1.mol2 | 3m94 | 0.367089 | -6.41 | O=c1[nH]c([nH]c2c1[n+](c[nH]2)C)N(C)C | 14 |
| 3ckr_ligand_2_72.mol2 | 3ckr | 0.365079 | -5.69 | CN1C(=O)N[C@@H](C)C1 | 8 |
100 ,
11
