| Drug Name |
US9567304, Compound F-54
|
| Synonyms |
SCHEMBL16529160; ASAFNJMZLYOBFG-OAHLLOKOSA-N; BDBM286586; US9567304, Compound F-54; 7-[[(3R)-3-aminopiperidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione; 7-((R)-3-Amino-piperidin-1-ylmethyl)-8-chloro-3-(5-chloro-2-ethanesulfonyl-benzyl)-6-trifluoromethyl-1H-quinazoline-2,4-dione
|
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
593.4 |
|
| Logarithm of the Partition Coefficient (xlogp) |
3.3 |
| Rotatable Bond Count (rotbonds) |
6 |
| Hydrogen Bond Donor Count (hbonddonor) |
2 |
| Hydrogen Bond Acceptor Count (hbondacc) |
9 |
| Chemical Identifiers |
- Formula
- C24H25Cl2F3N4O4S
- IUPAC Name
7-[[(3R)-3-aminopiperidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione - Canonical SMILES
-
CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C(=O)C3=CC(=C(C(=C3NC2=O)Cl)CN4CCC[C@H](C4)N)C(F)(F)F
- InChI
-
InChI=1S/C24H25Cl2F3N4O4S/c1-2-38(36,37)19-6-5-14(25)8-13(19)10-33-22(34)16-9-18(24(27,28)29)17(20(26)21(16)31-23(33)35)12-32-7-3-4-15(30)11-32/h5-6,8-9,15H,2-4,7,10-12,30H2,1H3,(H,31,35)/t15-/m1/s1
- InChIKey
-
ASAFNJMZLYOBFG-OAHLLOKOSA-N
|
| Cross-matching ID |
- PubChem CID
- 72195492
- TTD ID
- D0H0GL
|
|
|
|
|
|
|
|
