IUPAC name
2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate
SMILES
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C2=C(C1)C(O)=C1C(=O)C3=C(C(=O)C1=C2O)C(OC)=CC=C3
Compound class
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; Cytotoxic Antibiotics and Related Substances; Anthracyclines and Related Substances;
Therapeutic area
For the treatment of cancer of the bladder.
Common name
Valrubicin
IUPAC name
2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate
SMILES
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C2=C(C1)C(O)=C1C(=O)C3=C(C(=O)C1=C2O)C(OC)=CC=C3
INCHI
InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14?,17?,19-,22?,27?,33-/m0/s1
FORMULA
C34H36F3NO13
Common name
Valrubicin
IUPAC name
2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate
Molecular weight
723.644
clogP
3.996
clogS
-5.871
HBond Acceptor
13
HBond Donor
5
Total Polar Surface Area
215.22
Number of Rings
5
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00101 | methyl acetate |
|
O(C(=O)C)C | 0.0151 |
| FDBF00102 | methyl propanoate |
|
C(C)C(=O)OC | 0.0096 |
| FDBF00105 | methyl formate |
|
O(C=O)C | 0.0323 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00630 | 2-oxoethyl acetate |
|
O=CCOC(=O)C | 0.0021 |
| FDBF00843 | 2-oxoethyl formate |
|
O=CCOC=O | 0.0017 |
| FDBF00844 | 2,2,2-trifluoroacetamide |
|
O=C(N)C(F)(F)F | 0.0003 |
