Common name
N-(dihydroxy-λ3-sulfanyl)-2-methyl-propan-1-amine
IUPAC name
N-(dihydroxy-λ3-sulfanyl)-2-methyl-propan-1-amine
SMILES
[S](O)(O)NCC(C)C
Common name
N-(dihydroxy-λ3-sulfanyl)-2-methyl-propan-1-amine
IUPAC name
N-(dihydroxy-λ3-sulfanyl)-2-methyl-propan-1-amine
SMILES
[S](O)(O)NCC(C)C
INCHI
InChI=1S/C4H12NO2S/c1-4(2)3-5-8(6)7/h4-7H,3H2,1-2H3
FORMULA
C4H12NO2S
Common name
N-(dihydroxy-λ3-sulfanyl)-2-methyl-propan-1-amine
IUPAC name
N-(dihydroxy-λ3-sulfanyl)-2-methyl-propan-1-amine
Molecular weight
138.209
clogP
-2.026
clogS
-0.095
Frequency
0.0010
HBond Acceptor
2
HBond Donor
3
Total PolarSurface Area
52.49
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_2_12.mol2 | 4xm6 | 1 | -6.25 | N([S](O)O)CC(C)C | 8 |
| 4xm8_ligand_2_18.mol2 | 4xm8 | 1 | -6.18 | C(C)(C)CN[S](O)O | 8 |
| 2pj6_ligand_2_24.mol2 | 2pj6 | 1 | -6.05 | [S](O)(O)NCC(C)C | 8 |
| 2pj8_ligand_2_15.mol2 | 2pj8 | 1 | -6.03 | [S](O)(O)NCC(C)C | 8 |
| 2piy_ligand_2_34.mol2 | 2piy | 1 | -6.01 | [S](O)(O)NCC(C)C | 8 |
| 4xm7_ligand_2_17.mol2 | 4xm7 | 1 | -5.98 | C(C)(C)CN[S](O)O | 8 |
| 2pj7_ligand_2_7.mol2 | 2pj7 | 1 | -5.95 | C(C)(C)CN[S](O)O | 8 |
| 2pj9_ligand_2_7.mol2 | 2pj9 | 1 | -5.94 | [S](O)(O)NCC(C)C | 8 |
| 4xm6_ligand_2_5.mol2 | 4xm6 | 1 | -5.91 | C(C)(C)CN[S](O)O | 8 |
158 ,
16
