Common name
(2S)-N-ethyl-2-formamido-propanamide
IUPAC name
(2S)-N-ethyl-2-formamido-propanamide
SMILES
C(=O)NC(C(=O)NCC)C
Common name
(2S)-N-ethyl-2-formamido-propanamide
IUPAC name
(2S)-N-ethyl-2-formamido-propanamide
SMILES
C(=O)NC(C(=O)NCC)C
INCHI
InChI=1S/C6H12N2O2/c1-3-7-6(10)5(2)8-4-9/h4-5H,3H2,1-2H3,(H,7,10)(H,8,9)/t5-/m0/s1
FORMULA
C6H12N2O2
Common name
(2S)-N-ethyl-2-formamido-propanamide
IUPAC name
(2S)-N-ethyl-2-formamido-propanamide
Molecular weight
144.172
clogP
-0.279
clogS
-1.085
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
58.2
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00077 | Bortezomib |
|
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For treatment of multiple myeloma in patients who have not been successfully treated with at least two previous therapies. |
| FDBD00100 | Remikiren |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors; | For the treatment of hypertension and heart failure. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_5_4123.mol2 | 3d91 | 1 | -6.37 | CCNC(=O)[C@H](C)NC=O | 10 |
| 2hob_ligand_6_11935.mol2 | 2hob | 1 | -6.34 | CC(C)NC(=O)[C@H](C)NC=O | 11 |
| 1bxq_ligand_5_4196.mol2 | 1bxq | 1 | -6.31 | C(=O)N[C@@H](C)C(=O)NCC | 10 |
| 1ppm_ligand_4_523.mol2 | 1ppm | 1 | -6.30 | C(=O)(NCC)[C@@H](NC=O)C | 10 |
| 1tl9_ligand_5_1757.mol2 | 1tl9 | 1 | -6.28 | C(=O)(NCC)[C@H](C)NC=O | 10 |
| 3duy_ligand_5_4234.mol2 | 3duy | 1 | -6.28 | C(NC(=O)[C@H](C)NC=O)C | 10 |
| 2q6f_ligand_6_7567.mol2 | 2q6f | 1 | -6.25 | C(C)(NC(=O)[C@H](C)NC=O)C | 11 |
| 1ym4_ligand_5_699.mol2 | 1ym4 | 1 | -6.24 | N(C=O)[C@H](C(=O)NCC)C | 10 |
| 2zu5_ligand_6_13614.mol2 | 2zu5 | 1 | -6.24 | N(C=O)[C@H](C(=O)NC(C)C)C | 11 |
252 ,
26
