Common name
pyridin-3-amine
IUPAC name
pyridin-3-amine
SMILES
Nc1cnccc1
Common name
pyridin-3-amine
IUPAC name
pyridin-3-amine
SMILES
Nc1cnccc1
INCHI
InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2
FORMULA
C5H6N2
Common name
pyridin-3-amine
IUPAC name
pyridin-3-amine
Molecular weight
94.115
clogP
0.787
clogS
-0.970
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
38.91
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00569 | Delavirdine |
|
Anti-HIV Agents; Reverse Transcriptase Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Non-Nucleoside Reverse Transcriptase Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of HIV-1 infection in combination with appropriate antiretroviral agents when therapy is warranted. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u43_ligand_1_1.mol2 | 4u43 | 1 | -6.03 | Nc1cnccc1 | 7 |
| 4dk5_ligand_1_1.mol2 | 4dk5 | 1 | -5.87 | c1ccc(cn1)N | 7 |
| 4ypf_ligand_frag_0.mol2 | 4ypf | 0.758621 | -6.76 | c1c(cc2ccccc2n1)N | 11 |
| 4ypf_ligand.mol2 | 4ypf | 0.758621 | -6.76 | c1c(N)cc2ccccc2n1 | 12 |
| 3hrb_ligand_frag_2.mol2 | 3hrb | 0.733333 | -6.09 | c1cc[n+](cc1N)O | 8 |
| 1xh5_ligand_frag_1.mol2 | 1xh5 | 0.727273 | -6.40 | c1ccncc1 | 6 |
653 ,
66
