Adriamycin; Hydrochloride
AlkaPlorer ID: AK283374
Synonym: Doxorubicin hydrochloride
IUPAC Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Structure
SMILES: COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2=O
InChI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
InChIKey: AOJJSUZBOXZQNB-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 543.5250000000002
TPSA？: 206.07
MolLogP？: 0.0012999999999994
Number of H-Donors: 6
Number of H-Acceptors: 12
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | IC50 relative | 400.0 | nM | 10.6019/EOS300108 |
| Homo sapiens | Panel NCI-60 (60 carcinoma cell lines) | GI50 | 6.53 | None | 10.1021/jm051029m |
| Human herpesvirus 8 | ORF 73 | AC50 | 4399.0 | nM | None |
| Mus musculus | Mus musculus | Activity | 20.67 | None | 10.1021/jm051029m |
| None | Unchecked | AC50 | 631.0 | nM | None |
| None | Unchecked | AC50 | 7080.0 | nM | None |
| None | Unchecked | AC50 | 7943.3 | nM | None |