Common name
N-(4-cyanophenyl)formamide
IUPAC name
N-(4-cyanophenyl)formamide
SMILES
c1(ccc(cc1)C#N)NC=O
Common name
N-(4-cyanophenyl)formamide
IUPAC name
N-(4-cyanophenyl)formamide
SMILES
c1(ccc(cc1)C#N)NC=O
INCHI
InChI=1S/C8H6N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4,6H,(H,10,11)
FORMULA
C8H6N2O
Common name
N-(4-cyanophenyl)formamide
IUPAC name
N-(4-cyanophenyl)formamide
Molecular weight
146.146
clogP
1.168
clogS
-1.856
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
52.89
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00977 | Bicalutamide |
|
Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Androgens; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For treatment (together with surgery or LHRH analogue) of advanced prostatic cancer. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b5r_ligand_1_3.mol2 | 3b5r | 1 | -7.13 | C(=O)Nc1ccc(cc1)C#N | 11 |
| 3b66_ligand_1_3.mol2 | 3b66 | 1 | -7.08 | c1(ccc(cc1)C#N)NC=O | 11 |
| 1z95_ligand_1_3.mol2 | 1z95 | 1 | -7.05 | c1(ccc(cc1)C#N)NC=O | 11 |
| 3g8o_ligand_2_12.mol2 | 3g8o | 0.842105 | -6.77 | c1c(ccc(c1)C#N)NC | 10 |
| 1xpz_ligand_2_12.mol2 | 1xpz | 0.842105 | -5.82 | N(C)c1ccc(cc1)C#N | 10 |
| 1nl4_ligand_3_4.mol2 | 1nl4 | 0.842105 | -5.71 | CN(C)c1ccc(cc1)C#N | 11 |
| 1nl4_ligand_2_1.mol2 | 1nl4 | 0.842105 | -5.67 | N(C)c1ccc(cc1)C#N | 10 |
| 1xq0_ligand_2_12.mol2 | 1xq0 | 0.842105 | -5.67 | CNc1ccc(cc1)C#N | 10 |
| 1nl4_ligand_2_9.mol2 | 1nl4 | 0.842105 | -5.65 | CNc1ccc(cc1)C#N | 10 |
| 4ckr_ligand_1_5.mol2 | 4ckr | 0.815789 | -7.35 | C(=O)Nc1ccc(cc1)C | 10 |
100 ,
11
