Common name
N-(dihydroxy-λ3-sulfanyl)-N,2-dimethyl-propan-1-amine
IUPAC name
N-(dihydroxy-λ3-sulfanyl)-N,2-dimethyl-propan-1-amine
SMILES
C(C(C)C)N(C)[S](O)O
Common name
N-(dihydroxy-λ3-sulfanyl)-N,2-dimethyl-propan-1-amine
IUPAC name
N-(dihydroxy-λ3-sulfanyl)-N,2-dimethyl-propan-1-amine
SMILES
C(C(C)C)N(C)[S](O)O
INCHI
InChI=1S/C5H14NO2S/c1-5(2)4-6(3)9(7)8/h5,7-8H,4H2,1-3H3
FORMULA
C5H14NO2S
Common name
N-(dihydroxy-λ3-sulfanyl)-N,2-dimethyl-propan-1-amine
IUPAC name
N-(dihydroxy-λ3-sulfanyl)-N,2-dimethyl-propan-1-amine
Molecular weight
152.235
clogP
-2.136
clogS
0.221
Frequency
0.0010
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
43.7
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00566 | Amprenavir |
|
Anti-HIV Agents; Antibiotics, Antitubercular; Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of HIV-1 infection in combination with other antiretroviral agents. |
| FDBD01106 | Darunavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; CYP3A4 Inhibitors; | Darunavir, co-administered with ritonavir, and with other antiretroviral agents, is indicated for the treatment of human immunodeficiency virus (HIV) infection in antiretroviral treatment-experienced adult patients, such as those with HIV-1 strains resistant to more than one protease inhibitor. |
| FDBD01127 | Fosamprenavir |
|
Anti-HIV Agents; Protease Inhibitors; HIV Protease Inhibitors; Prodrugs; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; CYP3A4 Inhibitors; | Indicated in combination with other antiretroviral agents for the treatment of human immunodeficiency virus (HIV-1) infection, as well as postexposure prophylaxis of HIV infection in individuals who have had occupational or nonoccupational exposure to potentially infectious body fluids of a person known to be infected with HIV when that exposure represents a substantial risk for HIV transmission. The use of fosamprenavir is pending revision due to a potential association between the drug and myocardial infarction and dyslipidemia in HIV infected adults. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xm6_ligand_3_16.mol2 | 4xm6 | 1 | -6.39 | N([S](O)O)(C)CC(C)C | 9 |
| 4xm8_ligand_3_26.mol2 | 4xm8 | 1 | -6.32 | C(C)(C)CN([S](O)O)C | 9 |
| 4xm7_ligand_3_21.mol2 | 4xm7 | 1 | -6.13 | C(C)(C)CN(C)[S](O)O | 9 |
| 4wlb_ligand_3_1.mol2 | 4wlb | 1 | -6.10 | N([S](O)O)(C)CC(C)C | 9 |
| 4xm6_ligand_3_11.mol2 | 4xm6 | 1 | -6.05 | C(C)(C)CN([S](O)O)C | 9 |
| 2z4o_ligand_3_36.mol2 | 2z4o | 1 | -6.00 | C(C)(C)CN([S](O)O)C | 9 |
| 2qi6_ligand_3_36.mol2 | 2qi6 | 1 | -5.98 | CN(CC(C)C)[S](O)O | 9 |
131 ,
14
