Common name
N-(p-tolyl)formamide
IUPAC name
N-(p-tolyl)formamide
SMILES
O=CNc1ccc(cc1)C
Common name
N-(p-tolyl)formamide
IUPAC name
N-(p-tolyl)formamide
SMILES
O=CNc1ccc(cc1)C
INCHI
InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)9-6-10/h2-6H,1H3,(H,9,10)
FORMULA
C8H9NO
Common name
N-(p-tolyl)formamide
IUPAC name
N-(p-tolyl)formamide
Molecular weight
135.163
clogP
1.659
clogS
-2.147
Frequency
0.0010
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00484 | Imatinib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of Philadelphia chromosome positive chronic myeloid leukemia (Ph+ CML), Ph+ acute lymphoblastic leukaemia, myelodysplastic/myeloproliferative diseases, aggressive systemic mastocytosis, hypereosinophilic syndrome and/or chronic eosinophilic leukemia (CEL), dermatofibrosarcoma protuberans, and malignant gastrointestinal stromal tumors (GIST). |
| FDBD01559 | Mirabegron |
|
Muscle Relaxants, Genitourinary; Genito Urinary System and Sex Hormones; Drugs for Urinary Frequency and Incontinence; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Adrenergic beta-3 Receptor Agonists; | Mirabegron is a beta-3 adrenergic agonist indicated for the treatment of overactive bladder (OAB) with symptoms of urge urinary incontinence, urgency, and urinary frequency. |
| FDBD01564 | Ponatinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; | Ponatinib is indicated for the treatment of adult patients with chronic phase, accelerated phase, or blast phase chronic myeloid leukemia (CML) that is resistant or intolerant to prior tyrosine kinase inhibitor therapy or Philadelphia chromosome positive acute lymphoblastic leukemia (Ph+ALL) that is resistant or intolerant to prior tyrosine kinase inhibitor therapy. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ckr_ligand_1_5.mol2 | 4ckr | 1 | -7.35 | C(=O)Nc1ccc(cc1)C | 10 |
| 4i5h_ligand_1_2.mol2 | 4i5h | 1 | -7.32 | C(=O)Nc1ccc(cc1)C | 10 |
| 3bv2_ligand_1_2.mol2 | 3bv2 | 1 | -7.30 | c1c(ccc(c1)NC=O)C | 10 |
| 2hyy_ligand_1_3.mol2 | 2hyy | 1 | -7.24 | c1c(ccc(c1)NC=O)C | 10 |
| 2e2b_ligand_1_8.mol2 | 2e2b | 1 | -7.23 | N(C=O)c1ccc(cc1)C | 10 |
| 3gvu_ligand_1_3.mol2 | 3gvu | 1 | -7.23 | c1c(ccc(c1)NC=O)C | 10 |
| 1t46_ligand_1_3.mol2 | 1t46 | 1 | -7.21 | N(C=O)c1ccc(cc1)C | 10 |
| 3hec_ligand_1_3.mol2 | 3hec | 1 | -7.21 | c1c(ccc(c1)NC=O)C | 10 |
| 4bkj_ligand_1_3.mol2 | 4bkj | 1 | -7.21 | c1c(ccc(c1)NC=O)C | 10 |
111 ,
12
