Common name
2-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
IUPAC name
2-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
SMILES
n1c(cccc1)C=CCN2CCCC2
Common name
2-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
IUPAC name
2-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
SMILES
n1c(cccc1)C=CCN2CCCC2
INCHI
InChI=1S/C12H16N2/c1-2-8-13-12(6-1)7-5-11-14-9-3-4-10-14/h1-2,5-8H,3-4,9-11H2/b7-5+
FORMULA
C12H16N2
Common name
2-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
IUPAC name
2-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
Molecular weight
188.269
clogP
2.631
clogS
-2.361
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
16.13
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00304 | Triprolidine |
|
Anti-Allergic Agents; Histamine H1 Antagonists; Respiratory System; Antihistamines for Systemic Use; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the symptomatic relief of seasonal or perennial allergic rhinitis or nonallergic rhinitis; allergic conjunctivitis; and mild, uncomplicated allergic skin manifestations of urticaria and angioedema. Also used in combination with other agents for the symptomatic relief of symptoms associated with the common cold. |
| FDBD01826 | Acrivastine |
|
Respiratory System; Antihistamines for Systemic Use; | For the relief of symptoms associated with seasonal allergic rhinitis such as sneezing, rhinorrhea, pruritus, lacrimation, and nasal congestion. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o1b_ligand_3_34.mol2 | 4o1b | 0.477778 | -7.70 | N(C(=O)/C=C/c1cccnc1)CC | 13 |
| 2gvj_ligand_3_34.mol2 | 2gvj | 0.477778 | -7.63 | C(C)NC(=O)/C=C/c1cccnc1 | 13 |
| 4o1d_ligand_3_34.mol2 | 4o1d | 0.477778 | -7.61 | CCNC(=O)/C=C/c1cccnc1 | 13 |
| 2g97_ligand_3_34.mol2 | 2g97 | 0.477778 | -7.54 | C(C)NC(=O)/C=C/c1cccnc1 | 13 |
| 3g8e_ligand_2_22.mol2 | 3g8e | 0.477778 | -7.43 | N(C(=O)/C=C/c1cnccc1)CC | 13 |
| 4o1b_ligand.mol2 | 4o1b | 0.469027 | -10.08 | c1ccccc1C(=O)N1CCC(CC1)CCCCNC(=O)/C=C/c1cccnc1 | 30 |
| 2gvj_ligand.mol2 | 2gvj | 0.469027 | -9.99 | c1ccccc1C(=O)N1CCC(CC1)CCCCNC(=O)/C=C/c1cccnc1 | 30 |
| 2g97_ligand.mol2 | 2g97 | 0.469027 | -9.85 | c1ccccc1C(=O)N1CCC(CC1)CCCCNC(=O)/C=C/c1cccnc1 | 30 |
| 4o1d_ligand.mol2 | 4o1d | 0.469027 | -9.76 | c1ccccc1C(=O)N1CCC(CC1)CCCCNC(=O)/C=C/c1cccnc1 | 30 |
| 4o1b_ligand_2_20.mol2 | 4o1b | 0.449438 | -7.38 | N(C(=O)/C=C/c1cccnc1)C | 12 |
112 ,
12
