Aldoxorubicin hydrochlorideProduct ingredient for Aldoxorubicin
- Name
- Aldoxorubicin hydrochloride
- Drug Entry
- Aldoxorubicin
Aldoxorubicin, an antineoplastic agents, is an albumin-binding prodrug of doxorubicin.
- Accession Number
- DBSALT002639
- Structure
Structure for Aldoxorubicin hydrochloride (DBSALT002639)
- Synonyms
- Aldoxorubicin HCl
- UNII
- S098K6HGD9
- CAS Number
- 1361563-03-2
- Weight
- Average: 787.22
Monoisotopic: 786.2515152 - Chemical Formula
- C37H43ClN4O13
- InChI Key
- NGKHWQPYPXRQTM-UKFSEGPMSA-N
- InChI
- InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23+;/t17-,20-,22-,27-,32+,37-;/m0./s1
- IUPAC Name
- N'-{1-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-hydroxyethylidene}-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanehydrazide hydrochloride
- SMILES
- Cl.[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(\CO)=N\NC(=O)CCCCCN1C(=O)C=CC1=O)O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- External Links
- ChemSpider
- 8231629
- ChEMBL
- CHEMBL2107827
- Predicted Properties
Property Value Source Water Solubility 0.151 mg/mL ALOGPS logP 1.26 ALOGPS logP 0.71 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 8.2 Chemaxon pKa (Strongest Basic) 9.39 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 267.84 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 189.86 m3·mol-1 Chemaxon Polarizability 77.15 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon