Common name
(2S)-2-methyl-3-phenyl-propanamide
IUPAC name
(2S)-2-methyl-3-phenyl-propanamide
SMILES
CC(Cc1ccccc1)C(=O)N
Common name
(2S)-2-methyl-3-phenyl-propanamide
IUPAC name
(2S)-2-methyl-3-phenyl-propanamide
SMILES
CC(Cc1ccccc1)C(=O)N
INCHI
InChI=1S/C10H13NO/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,12)/t8-/m0/s1
FORMULA
C10H13NO
Common name
(2S)-2-methyl-3-phenyl-propanamide
IUPAC name
(2S)-2-methyl-3-phenyl-propanamide
Molecular weight
163.216
clogP
1.821
clogS
-2.061
Frequency
0.0007
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
1
Rotatable Bond
3
| 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. |
| FDBD00112 | Indinavir |
|
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; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indinavir is an antiretroviral drug for the treatment of HIV infection. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qpj_ligand_4_313.mol2 | 2qpj | 1 | -7.54 | C(=O)(N)[C@H](Cc1ccccc1)C | 12 |
| 1r1h_ligand_4_56.mol2 | 1r1h | 1 | -7.40 | C[C@@H](Cc1ccccc1)C(=O)N | 12 |
| 1os0_ligand_4_329.mol2 | 1os0 | 1 | -7.28 | [C@H](C)(Cc1ccccc1)C(=O)N | 12 |
| 1r1i_ligand_3_116.mol2 | 1r1i | 1 | -7.24 | C(=O)(N)CCc1ccccc1 | 11 |
| 2qpj_ligand_3_164.mol2 | 2qpj | 1 | -7.22 | C(=O)(N)CCc1ccccc1 | 11 |
| 1qf1_ligand_3_116.mol2 | 1qf1 | 1 | -7.15 | C(=O)(N)CCc1ccccc1 | 11 |
| 4li6_ligand_3_34.mol2 | 4li6 | 1 | -7.14 | C(Cc1ccccc1)C(=O)N | 11 |
| 1qf0_ligand_3_100.mol2 | 1qf0 | 1 | -7.11 | C(Cc1ccccc1)C(=O)N | 11 |
| 1r1h_ligand_3_47.mol2 | 1r1h | 1 | -7.09 | C(Cc1ccccc1)C(=O)N | 11 |
252 ,
26
