IUPAC name
(6R,10R,11R,12Z,17Z,19Z,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
SMILES
CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12
Compound class
Anti-Bacterial Agents; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Macrolides, Lincosamides and Streptogramins; Streptogramins; CYP3A4 Inhibitors;
Therapeutic area
For the treatment of bacterial infections (usually in combination with quinupristin).
Common name
Dalfopristin
IUPAC name
(6R,10R,11R,12Z,17Z,19Z,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
SMILES
CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12
INCHI
InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9-,12-11-,23-18-/t24-,25-,28-,31?,32-/m1/s1
FORMULA
C34H50N4O9S
Common name
Dalfopristin
IUPAC name
(6R,10R,11R,12Z,17Z,19Z,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
Molecular weight
690.847
clogP
1.223
clogS
-5.247
HBond Acceptor
11
HBond Donor
2
Total Polar Surface Area
176.42
Number of Rings
3
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00070 | N-ethylethanamine |
|
N(CC)CC | 0.0240 |
| FDBF00283 | BLAH |
|
S(=O)O | 0.0244 |
| FDBF00294 | N-ethyl-N-methyl-ethanamine |
|
C(C)N(CC)C | 0.0134 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF00322 | (dihydroxy-λ3-sulfanyl)ethane |
|
C(C)[S](O)O | 0.0055 |
| FDBF00696 | N,N-diethylethanamine |
|
C(C)N(CC)CC | 0.0079 |
