| Drug Name |
US9650366, 2
|
| Synonyms |
SCHEMBL17669993; LHUVPYZTQHNXRU-UHFFFAOYSA-N; BDBM308050; US9650366, 2; 1-{2-[2-amino-5-(2H-tetrazol-5-yl)pyridin-3-yl]-1-benzothien-5-yl}-3-[4-chloro-3-(trifluoromethyl)phenyl]urea; 1-(2-(2-amino-5-(2H-tetrazol-5-yl)pyridin-3-yl)benzo[b]thiophen-5-yl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea
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| Drug Type |
Small molecular drug
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| Structure |
|
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|
3D MOL
|
2D MOL
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| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
530.9 |
|
| Logarithm of the Partition Coefficient (xlogp) |
4.5 |
| Rotatable Bond Count (rotbonds) |
4 |
| Hydrogen Bond Donor Count (hbonddonor) |
4 |
| Hydrogen Bond Acceptor Count (hbondacc) |
10 |
| Chemical Identifiers |
- Formula
- C22H14ClF3N8OS
- IUPAC Name
1-[2-[2-amino-5-(2H-tetrazol-5-yl)pyridin-3-yl]-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea - Canonical SMILES
-
C1=CC2=C(C=C1NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C=C(S2)C4=C(N=CC(=C4)C5=NNN=N5)N
- InChI
-
InChI=1S/C22H14ClF3N8OS/c23-16-3-1-13(8-15(16)22(24,25)26)30-21(35)29-12-2-4-17-10(5-12)7-18(36-17)14-6-11(9-28-19(14)27)20-31-33-34-32-20/h1-9H,(H2,27,28)(H2,29,30,35)(H,31,32,33,34)
- InChIKey
-
LHUVPYZTQHNXRU-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 121268887
- TTD ID
- D0QZ4B
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