| Drug Name |
US9073931, E3
|
| Synonyms |
SCHEMBL15273343; CHEMBL3673670; VWVWWPZPLJBDBN-UHFFFAOYSA-N; BDBM168074; US9073931, E3; ethyl 2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2 (1H)-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate; ethyl 2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
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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): 2 |
Molecular Weight (mw) |
511.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
3.2 |
| Rotatable Bond Count (rotbonds) |
6 |
| Hydrogen Bond Donor Count (hbonddonor) |
0 |
| Hydrogen Bond Acceptor Count (hbondacc) |
11 |
| Chemical Identifiers |
- Formula
- C22H24F3N5O4S
- IUPAC Name
ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate - Canonical SMILES
-
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCN3C4=C(C=CC(=C4)S(=O)(=O)C)N=C3C2C(C)C
- InChI
-
InChI=1S/C22H24F3N5O4S/c1-5-34-20(31)14-11-26-21(28-18(14)22(23,24)25)30-9-8-29-16-10-13(35(4,32)33)6-7-15(16)27-19(29)17(30)12(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3
- InChIKey
-
VWVWWPZPLJBDBN-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 71735988
- TTD ID
- D0Y7ZA
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