Common name
(E)-3-[6-[(E)-prop-1-enyl]-2-pyridyl]prop-2-enoic acid
IUPAC name
(E)-3-[6-[(E)-prop-1-enyl]-2-pyridyl]prop-2-enoic acid
SMILES
C(=CC(=O)O)c1cccc(n1)C=CC
Common name
(E)-3-[6-[(E)-prop-1-enyl]-2-pyridyl]prop-2-enoic acid
IUPAC name
(E)-3-[6-[(E)-prop-1-enyl]-2-pyridyl]prop-2-enoic acid
SMILES
C(=CC(=O)O)c1cccc(n1)C=CC
INCHI
InChI=1S/C11H11NO2/c1-2-4-9-5-3-6-10(12-9)7-8-11(13)14/h2-8H,1H3,(H,13,14)/b4-2+,8-7+
FORMULA
C11H11NO2
Common name
(E)-3-[6-[(E)-prop-1-enyl]-2-pyridyl]prop-2-enoic acid
IUPAC name
(E)-3-[6-[(E)-prop-1-enyl]-2-pyridyl]prop-2-enoic acid
Molecular weight
189.211
clogP
2.206
clogS
-1.514
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
50.19
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xiz_ligand.mol2 | 2xiz | 0.557143 | -7.02 | C(=O)(O)/C=C/c1ccncc1 | 12 |
| 4cu1_ligand_1_5.mol2 | 4cu1 | 0.481013 | -6.67 | c1(nc(cc(c1)C)N)C=C | 10 |
| 4cu1_ligand_2_14.mol2 | 4cu1 | 0.479167 | -7.17 | c1cncc(c1)/C=C/c1nc(cc(c1)C)N | 16 |
| 2rcx_ligand_2_0.mol2 | 2rcx | 0.478261 | -6.61 | c1(cc(ccc1)C)/C=C/C(=O)O | 12 |
| 2xj1_ligand_1_3.mol2 | 2xj1 | 0.477612 | -7.61 | c1cc(ccc1)/C=C/C(=O)O | 11 |
| 2xj2_ligand_1_2.mol2 | 2xj2 | 0.477612 | -7.55 | c1ccccc1/C=C/C(=O)O | 11 |
| 3f2a_ligand_1_2.mol2 | 3f2a | 0.477612 | -7.53 | c1ccccc1/C=C/C(=O)O | 11 |
| 1nyx_ligand_2_8.mol2 | 1nyx | 0.477612 | -7.33 | c1(ccccc1)/C=C\C(=O)O | 11 |
| 3hrf_ligand_1_0.mol2 | 3hrf | 0.477612 | -7.24 | c1(ccccc1)/C=C\C(=O)O | 11 |
107 ,
11
