Common name
(2S)-2-ethyl-1-methyl-pyrrolidine
IUPAC name
(2S)-2-ethyl-1-methyl-pyrrolidine
SMILES
C(C1N(CCC1)C)C
Common name
(2S)-2-ethyl-1-methyl-pyrrolidine
IUPAC name
(2S)-2-ethyl-1-methyl-pyrrolidine
SMILES
C(C1N(CCC1)C)C
INCHI
InChI=1S/C7H15N/c1-3-7-5-4-6-8(7)2/h7H,3-6H2,1-2H3/t7-/m0/s1
FORMULA
C7H15N
Common name
(2S)-2-ethyl-1-methyl-pyrrolidine
IUPAC name
(2S)-2-ethyl-1-methyl-pyrrolidine
Molecular weight
113.201
clogP
1.441
clogS
-1.215
Frequency
0.0007
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00170 | Clemastine |
|
Anti-Allergic Agents; Antipruritics; Histamine H1 Antagonists; Respiratory System; Dermatologicals; Antipruritics, Incl. Antihistamines, Anesthetics, Etc.; Antihistamines for Topical Use; Aminoalkyl Ethers; Antihistamines for Systemic Use; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the relief of symptoms associated with allergic rhinitis such as sneezing, rhinorrhea, pruritus and acrimation. Also for the management of mild, uncomplicated allergic skin manifestations of urticaria and angioedema. Used as self-medication for temporary relief of symptoms associated with the common cold. |
| FDBD01400 | Udenafil |
|
Genito Urinary System and Sex Hormones; Drugs Used in Erectile Dysfunction; Urological Agents; CYP3A4 Inhibitors; | Investigated for use/treatment in erectile dysfunction and hypertension. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cdb_ligand_2_1.mol2 | 3cdb | 1 | -6.20 | [N@@H+]1(CCC[C@H]1C(C)C)C | 9 |
| 3bgl_ligand_2_1.mol2 | 3bgl | 1 | -6.08 | C(C)(C)[C@H]1[N@H+](C)CCC1 | 9 |
| 1szm_ligand_2_0.mol2 | 1szm | 1 | -5.83 | CC[C@H]1[N@@H+](C)CCC1 | 8 |
| 1uu7_ligand_2_0.mol2 | 1uu7 | 1 | -5.62 | CC[C@@H]1[N@@H+](CCC1)C | 8 |
| 3cdb_ligand_3_10.mol2 | 3cdb | 0.952381 | -6.41 | CC[N@H+]1CCC[C@H]1C(C)C | 10 |
| 3bgl_ligand_3_8.mol2 | 3bgl | 0.952381 | -6.28 | C(C)(C)[C@H]1[N@H+](CC)CCC1 | 10 |
| 2fxr_ligand_3_115.mol2 | 2fxr | 0.904762 | -6.55 | [C@H]1(CC[NH2+]C1)CCC | 8 |
| 2fs8_ligand_3_115.mol2 | 2fs8 | 0.904762 | -6.36 | CCC[C@@H]1CC[NH2+]C1 | 8 |
| 2pe1_ligand_1_0.mol2 | 2pe1 | 0.9 | -6.26 | [NH2+]1CCC[C@@H]1CC | 7 |
502 ,
51
