ACLARUBICIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01DB04
UNII: 74KXF8I502

Structure
InChI Key USZYSDMBJDPRIF-SVEJIMAYSA-N
Smile CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChI
InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H53NO15
Molecular Weight 811.88
AlogP 3.16
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 217.05
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 58.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 9900 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 107

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 57576-44-0
ChEBI 77980
ChEMBL CHEMBL502620
DrugBank DB11617
DrugCentral 80
EPA CompTox DTXSID1022554
FDA SRS 74KXF8I502
KEGG C18638
PubChem 451415
SureChEMBL SCHEMBL4532
ZINC ZINC000085537142
CONTENTS