| Drug Name |
Benzothiazepine analog 11
|
| Synonyms |
PMID26924192-Compound-101 |
| Drug Type |
Small molecular drug
|
| Structure |
|
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|
3D MOL
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2D MOL
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| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
486.6 |
|
| Logarithm of the Partition Coefficient (xlogp) |
1.9 |
| Rotatable Bond Count (rotbonds) |
4 |
| Hydrogen Bond Donor Count (hbonddonor) |
0 |
| Hydrogen Bond Acceptor Count (hbondacc) |
6 |
| Chemical Identifiers |
- Formula
- C24H30N4O5S
- IUPAC Name
cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate - Canonical SMILES
-
C[C@H]1CN(C2=C(N1C(=O)C)C=CC(=C2)C3=CN(N=C3)C4CCS(=O)(=O)CC4)C(=O)OC5CCC5
- InChI
-
InChI=1S/C24H30N4O5S/c1-16-14-26(24(30)33-21-4-3-5-21)23-12-18(6-7-22(23)28(16)17(2)29)19-13-25-27(15-19)20-8-10-34(31,32)11-9-20/h6-7,12-13,15-16,20-21H,3-5,8-11,14H2,1-2H3/t16-/m0/s1
- InChIKey
-
OCRGMHCAJOHZLW-INIZCTEOSA-N
|
| Cross-matching ID |
- PubChem CID
- 118080527
- TTD ID
- D0S5ID
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