Common name
N1-methylbenzene-1,4-diamine
IUPAC name
N1-methylbenzene-1,4-diamine
SMILES
c1(ccc(cc1)N)NC
Common name
N1-methylbenzene-1,4-diamine
IUPAC name
N1-methylbenzene-1,4-diamine
SMILES
c1(ccc(cc1)N)NC
INCHI
InChI=1S/C7H10N2/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,8H2,1H3
FORMULA
C7H10N2
Common name
N1-methylbenzene-1,4-diamine
IUPAC name
N1-methylbenzene-1,4-diamine
Molecular weight
122.168
clogP
0.805
clogS
-1.825
Frequency
0.0003
HBond Acceptor
0
HBond Donor
3
Total PolarSurface Area
38.05
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01810 | Osimertinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors; | Osimertinib is indicated for the treatment of patients with metastatic epidermal growth factor receptor (EGFR) T790M mutation-positive non-small cell lung cancer (NSCLC), as detected by an FDA- approved test, who have progressed on or after EGFR-TKI therapy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pxp_ligand_2_5.mol2 | 1pxp | 1 | -6.60 | N(C)(C)c1ccc(cc1)N | 10 |
| 2c5n_ligand_2_5.mol2 | 2c5n | 1 | -6.40 | Nc1ccc(cc1)N(C)C | 10 |
| 1pzp_ligand_3_10.mol2 | 1pzp | 1 | -6.32 | Nc1ccc(NC)cc1 | 9 |
| 4k3h_ligand_1_3.mol2 | 4k3h | 0.894737 | -7.00 | c1ccc(cc1)N(C)C | 9 |
| 3fui_ligand_2_12.mol2 | 3fui | 0.894737 | -6.99 | c1ccc(cc1)NC | 8 |
| 4k3h_ligand_1_4.mol2 | 4k3h | 0.894737 | -6.96 | c1ccc(cc1)N(C)C | 9 |
| 3ftw_ligand_2_1.mol2 | 3ftw | 0.894737 | -6.93 | c1ccccc1NC | 8 |
| 3ftv_ligand_2_1.mol2 | 3ftv | 0.894737 | -6.92 | c1ccccc1NC | 8 |
| 2hz0_ligand_2_25.mol2 | 2hz0 | 0.894737 | -6.89 | CNc1ccccc1 | 8 |
| 5ew3_ligand_2_12.mol2 | 5ew3 | 0.894737 | -6.83 | c1ccc(cc1)NC | 8 |
123 ,
13
