Common name
N-isopropylpyridin-3-amine
IUPAC name
N-isopropylpyridin-3-amine
SMILES
N(c1cnccc1)C(C)C
Common name
N-isopropylpyridin-3-amine
IUPAC name
N-isopropylpyridin-3-amine
SMILES
N(c1cnccc1)C(C)C
INCHI
InChI=1S/C8H12N2/c1-7(2)10-8-4-3-5-9-6-8/h3-7,10H,1-2H3
FORMULA
C8H12N2
Common name
N-isopropylpyridin-3-amine
IUPAC name
N-isopropylpyridin-3-amine
Molecular weight
136.194
clogP
1.486
clogS
-2.263
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
24.92
Number of Rings
1
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 5ais_ligand_2_12.mol2 | 5ais | 0.787234 | -6.44 | C(=O)(Nc1cccnc1)C | 10 |
| 2euf_ligand_1_3.mol2 | 2euf | 0.755102 | -6.15 | N1(CC[NH2+]CC1)c1cnccc1 | 12 |
| 4rg0_ligand_1_6.mol2 | 4rg0 | 0.755102 | -5.77 | N1(CC[NH+](CC1)C)c1cccnc1 | 13 |
| 5ais_ligand_3_16.mol2 | 5ais | 0.716981 | -6.52 | C(=O)(Nc1cccnc1)CC | 11 |
| 4mib_ligand_1_3.mol2 | 4mib | 0.678571 | -7.18 | c1cccc2c1ncc(c2)N1CCCC1 | 15 |
| 4yrr_ligand.mol2 | 4yrr | 0.672727 | -6.95 | O=C(C)Nc1cc2c(nc1)cccc2 | 15 |
| 4mib_ligand_2_12.mol2 | 4mib | 0.666667 | -7.40 | c1cccc2c1ncc(c2)N1CC[C@@H](C1)C | 16 |
| 5ais_ligand_4_10.mol2 | 5ais | 0.655172 | -6.60 | C(=O)(Nc1cccnc1)CCC | 12 |
| 4n9d_ligand_1_5.mol2 | 4n9d | 0.652174 | -6.52 | C(=O)Nc1cccnc1 | 9 |
101 ,
11
