Common name
2-[acetyl(methyl)amino]acetic acid
IUPAC name
2-[acetyl(methyl)amino]acetic acid
SMILES
CC(=O)N(C)CC(=O)O
Common name
2-[acetyl(methyl)amino]acetic acid
IUPAC name
2-[acetyl(methyl)amino]acetic acid
SMILES
CC(=O)N(C)CC(=O)O
INCHI
InChI=1S/C5H9NO3/c1-4(7)6(2)3-5(8)9/h3H2,1-2H3,(H,8,9)
FORMULA
C5H9NO3
Common name
2-[acetyl(methyl)amino]acetic acid
IUPAC name
2-[acetyl(methyl)amino]acetic acid
Molecular weight
131.130
clogP
-0.907
clogS
0.318
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
57.61
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00066 | Valsartan |
|
Antihypertensive Agents; Angiotensin II Type 1 Receptor Blockers; Angiotensin Receptor Antagonists; Lipid Modifying Agents; Cardiovascular System; Angiotensin II Antagonists, Plain; Agents Acting on the Renin-Angiotensin System; Angiotensin II Antagonists and Diuretics; Angiotensin II Antagonists and Calcium Channel Blockers; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Angiotensin II Receptor Antagonists; | May be used as a first line agent to treat uncomplicated hypertension, isolated systolic hypertension and left ventricular hypertrophy. May be used as a first line agent to delay progression of diabetic nephropathy. Losartan may be also used as a second line agent in the treatment of congestive heart failure, systolic dysfunction, myocardial infarction and coronary artery disease in those intolerant of ACE inhibitors. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ayv_ligand_3_97.mol2 | 4ayv | 1 | -5.33 | C(=O)(N(C)CC(=O)O)C | 9 |
| 3chd_ligand_3_80.mol2 | 3chd | 0.88 | -5.54 | C[C@H](N(C(=O)C)C)C(=O)O | 10 |
| 4ayv_ligand_2_42.mol2 | 4ayv | 0.863636 | -5.23 | C(=O)N(C)CC(=O)O | 8 |
| 1nhu_ligand_2_0.mol2 | 1nhu | 0.863636 | -5.14 | N(C=O)(CC(=O)O)C | 8 |
| 1nhv_ligand_2_0.mol2 | 1nhv | 0.863636 | -5.13 | CN(CC(=O)O)C=O | 8 |
| 3chd_ligand_1_6.mol2 | 3chd | 0.863636 | -5.02 | C(=O)N(C)CC(=O)O | 8 |
| 1ybg_ligand_1_6.mol2 | 1ybg | 0.863636 | -4.87 | C(C(=O)O)N(C=O)C | 8 |
| 2vl1_ligand.mol2 | 2vl1 | 0.814815 | -6.81 | [NH3+]CC(=O)NCC(=O)O | 10 |
311 ,
32
