ALDOXORUBICIN HYDROCHLORIDE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: Salt
UNII: S098K6HGD9
Parent Compound: ALDOXORUBICIN

Structure
InChI Key NGKHWQPYPXRQTM-UKFSEGPMSA-N
Smile COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H43ClN4O13
Molecular Weight 787.22
AlogP 0.39
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 267.84
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 54.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Carcinoma, Hepatocellular 1 D006528 ClinicalTrials
Chordoma 1 D002817 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL2107827
FDA SRS S098K6HGD9
PubChem 10056071
SureChEMBL SCHEMBL16766912
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