Common name
BLAH
IUPAC name
BLAH
SMILES
[S]1=c2c(=Nc3c1cccn3)cccc2
Common name
BLAH
IUPAC name
BLAH
SMILES
[S]1=c2c(=Nc3c1cccn3)cccc2
INCHI
InChI=1S/C11H7N2S/c1-2-5-9-8(4-1)13-11-10(14-9)6-3-7-12-11/h1-7H
FORMULA
C11H7N2S
Common name
BLAH
IUPAC name
BLAH
Molecular weight
199.252
clogP
2.217
clogS
-3.639
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
25.25
Number of Rings
3
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01520 | Isothipendyl |
|
Antipruritics; Histamine Antagonists; Respiratory System; Dermatologicals; Antipruritics, Incl. Antihistamines, Anesthetics, Etc.; Antihistamines for Topical Use; Antihistamines for Systemic Use; Phenothiazine Derivatives; | For the topical treatment of itching associated with allergic reactions. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2w9i_ligand_frag_0.mol2 | 2w9i | 0.772455 | -7.45 | c12c([S]=c3c(=N1)cccc3)cccc2 | 14 |
| 2w9i_ligand_1_1.mol2 | 2w9i | 0.740113 | -7.68 | N(C)(C)c1cc2c(N=c3c(=[S]2)cccc3)cc1 | 17 |
| 2w9i_ligand_1_0.mol2 | 2w9i | 0.716667 | -7.51 | N(C)(C)c1ccc2=Nc3c([S]=c2c1)cccc3 | 17 |
| 1rd4_ligand.mol2 | 1rd4 | 0.216327 | -9.70 | O=N(=O)c1c(ccc(c1)c1ccnc(N2CCN(CC2)C(=O)C)c1)Sc1c(cccc1)OCC | 35 |
| 4bo3_ligand.mol2 | 4bo3 | 0.21267 | -8.68 | NS(=O)(=O)c1c(Nc2cc(C(F)(F)F)ccc2)nccc1 | 22 |
| 4ggl_ligand.mol2 | 4ggl | 0.211604 | -8.82 | O=c1cnc2c([nH]1)cc(cn2)Sc1nc(N2CC[C@@H]([NH3+])C2)c2c(n1)[nH]c(c2Cl)CC | 31 |
| 4hym_ligand.mol2 | 4hym | 0.211604 | -8.68 | O=c1cnc2c([nH]1)cc(cn2)Sc1nc(N2CC[C@@H]([NH3+])C2)c2c(n1)[nH]c(c2Cl)CC | 31 |
| 4hxw_ligand.mol2 | 4hxw | 0.209964 | -8.85 | Clc1c(CC)[nH]c2c1c(N1C[C@H]([NH3+])CC1)nc(n2)Sc1cnc2nccnc2c1 | 30 |
| 2chx_ligand.mol2 | 2chx | 0.209677 | -8.46 | O=C(c1cnccc1)Nc1nc2c(OC)c(ccc2c2n1ccn2)OC | 27 |
100 ,
11
