Common name
(2S)-1-(ethylamino)propan-2-ol
IUPAC name
(2S)-1-(ethylamino)propan-2-ol
SMILES
CCNCC(O)C
Common name
(2S)-1-(ethylamino)propan-2-ol
IUPAC name
(2S)-1-(ethylamino)propan-2-ol
SMILES
CCNCC(O)C
INCHI
InChI=1S/C5H13NO/c1-3-6-4-5(2)7/h5-7H,3-4H2,1-2H3/t5-/m0/s1
FORMULA
C5H13NO
Common name
(2S)-1-(ethylamino)propan-2-ol
IUPAC name
(2S)-1-(ethylamino)propan-2-ol
Molecular weight
103.163
clogP
0.028
clogS
-0.915
Frequency
0.0007
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
32.26
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00984 | Carvedilol |
|
Antihypertensive Agents; Vasodilator Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Alpha and Beta Blocking Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of mild or moderate (NYHA class II or III) heart failure of ischemic or cardiomyopathic origin. |
| FDBD01120 | Bevantolol |
|
Adrenergic beta-1 Receptor Antagonists; Adrenergic alpha-1 Receptor Antagonists; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; | For the treatment of angina pectoris and hypertension. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vie_ligand_4_573.mol2 | 2vie | 1 | -6.86 | [C@H](O)(C)C[NH2+]C(C)(C)C | 9 |
| 1dy4_ligand_3_9.mol2 | 1dy4 | 1 | -6.81 | C[C@@H](O)C[NH2+]C(C)C | 8 |
| 2vie_ligand_3_157.mol2 | 2vie | 1 | -6.48 | C(C)(C)[NH2+]C[C@@H](O)C | 8 |
| 1h46_ligand_3_9.mol2 | 1h46 | 1 | -6.47 | [C@H](O)(C)C[NH2+]C(C)C | 8 |
| 2xfk_ligand_3_256.mol2 | 2xfk | 1 | -6.24 | C(C)[NH2+]C[C@@H](O)C | 7 |
| 2viy_ligand_3_157.mol2 | 2viy | 1 | -6.23 | C([NH2+]CC)[C@@H](O)C | 7 |
| 2xfi_ligand_3_45.mol2 | 2xfi | 1 | -6.23 | C([NH2+]CC)[C@H](C)O | 7 |
| 4ya8_ligand_3_357.mol2 | 4ya8 | 1 | -6.23 | C[C@@H](O)C[NH2+]C(C)C | 8 |
| 2viz_ligand_3_236.mol2 | 2viz | 1 | -6.21 | C[C@H](O)C[NH2+]CC | 7 |
| 2vj6_ligand_3_190.mol2 | 2vj6 | 1 | -6.21 | C[C@H](O)C[NH2+]CC | 7 |
151 ,
16
