Common name
3-methylaniline
IUPAC name
3-methylaniline
SMILES
c1(cc(ccc1)C)N
Common name
3-methylaniline
IUPAC name
3-methylaniline
SMILES
c1(cc(ccc1)C)N
INCHI
InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3
FORMULA
C7H9N
Common name
3-methylaniline
IUPAC name
3-methylaniline
Molecular weight
107.153
clogP
1.635
clogS
-1.752
Frequency
0.0010
HBond Acceptor
0
HBond Donor
2
Total PolarSurface Area
26.02
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00102 | Torasemide |
|
Antihypertensive Agents; Diuretics; Sodium Potassium Chloride Symporter Inhibitors; Cardiovascular System; Sulfonamides, Plain; High-Ceiling Diuretics; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; | For the treatment of edema associated with congestive heart failure, renal disease, or hepatic disease. Also for the treatment of hypertension alone or in combination with other antihypertensive agents. |
| FDBD00787 | Tipranavir |
|
Anti-HIV Agents; Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For combination antiretroviral treatment of HIV-1 infected adult patients with evidence of viral replication, who are highly treatment-experienced or have HIV-1 strains resistant to multiple protease inhibitors. |
| FDBD01651 | Ceritinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; | Ceritinib is a kinase inhibitor indicated for the treatment of patients with anaplastic lymphoma kinase (ALK)-positive metastatic non-small cell lung cancer (NSCLC) who have progressed on or are intolerant to crizotinib. This indication is approved under accelerated approval based on tumor response rate and duration of response. An improvement in survival or disease-related symptoms has not been established. Continued approval for this indication may be contingent upon verification and description of clinical benefit in confirmatory trials. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x7n_ligand_frag_1.mol2 | 4x7n | 1 | -6.93 | c1c(cccc1C)N | 8 |
| 1vru_ligand_1_3.mol2 | 1vru | 1 | -6.92 | c1(cc(ccc1)C)N | 8 |
| 4x7l_ligand_frag_2.mol2 | 4x7l | 1 | -6.92 | c1c(cccc1C)N | 8 |
| 4x7k_ligand_frag_4.mol2 | 4x7k | 1 | -6.91 | c1c(cc(cc1)C)N | 8 |
| 4x7j_ligand_frag_2.mol2 | 4x7j | 1 | -6.89 | c1c(cccc1C)N | 8 |
| 1a85_ligand_1_9.mol2 | 1a85 | 1 | -6.83 | Cc1cc(ccc1)N | 8 |
| 1dmp_ligand_1_1.mol2 | 1dmp | 1 | -6.62 | Cc1cc(ccc1)N | 8 |
| 1dmp_ligand_1_5.mol2 | 1dmp | 1 | -6.61 | c1(cccc(c1)N)C | 8 |
| 3fqe_ligand_1_3.mol2 | 3fqe | 1 | -6.47 | Nc1cccc(c1)C | 8 |
| 4mxc_ligand_2_17.mol2 | 4mxc | 1 | -6.45 | Nc1cc(C)ccc1 | 8 |
102 ,
11
