Common name
N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide
IUPAC name
N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide
SMILES
O=CNC(CO)C
Common name
N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide
IUPAC name
N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide
SMILES
O=CNC(CO)C
INCHI
InChI=1S/C4H9NO2/c1-4(2-6)5-3-7/h3-4,6H,2H2,1H3,(H,5,7)/t4-/m0/s1
FORMULA
C4H9NO2
Common name
N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide
IUPAC name
N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide
Molecular weight
103.120
clogP
-0.511
clogS
-0.072
Frequency
0.0017
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00100 | Remikiren |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors; | For the treatment of hypertension and heart failure. |
| FDBD00108 | Nelfinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 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; | Used in combination with other antiviral drugs in the treatment of HIV in both adults and children. |
| FDBD00923 | Atazanavir |
|
Anti-HIV Agents; Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used in combination with other antiretroviral agents for the treatment of 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. |
| FDBD01097 | Ergonovine |
|
Oxytocics; Genito Urinary System and Sex Hormones; Uterotonics; Ergot Alkaloids; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used to treat postpartum haemorrhage and postabortion haemorrhage in patients with uterine atony. |
| FDBD01251 | Lopinavir |
|
Anti-HIV Agents; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 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; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
5 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xfk_ligand_3_202.mol2 | 2xfk | 1 | -6.17 | C(=O)N[C@H](CO)C | 7 |
| 2xfi_ligand_3_109.mol2 | 2xfi | 1 | -6.15 | C[C@H](NC=O)CO | 7 |
| 2viy_ligand_3_78.mol2 | 2viy | 1 | -6.08 | C(O)[C@H](C)NC=O | 7 |
| 2viz_ligand_3_166.mol2 | 2viz | 1 | -6.07 | C(=O)N[C@@H](C)CO | 7 |
| 2vj6_ligand_3_136.mol2 | 2vj6 | 1 | -6.07 | C(=O)N[C@@H](C)CO | 7 |
| 2vj9_ligand_3_85.mol2 | 2vj9 | 1 | -6.06 | C[C@H](NC=O)CO | 7 |
| 2wez_ligand_3_81.mol2 | 2wez | 1 | -6.06 | C(=O)N[C@@H](C)CO | 7 |
| 2xfj_ligand_3_136.mol2 | 2xfj | 1 | -6.06 | [C@@H](C)(NC=O)CO | 7 |
| 2vnm_ligand_3_164.mol2 | 2vnm | 1 | -6.05 | C(=O)N[C@H](CO)C | 7 |
| 2b8l_ligand_3_81.mol2 | 2b8l | 1 | -6.04 | C(O)[C@@H](NC=O)C | 7 |
250 ,
26
