SABARUBICIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: XS499WOZ93

Structure
InChI Key VQHRZZISQVWPLK-UIRGBLDSSA-N
Smile C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3ccccc3C5=O)O[C@H]2C)C[C@H](N)[C@@H]1O
InChI
InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H37NO13
Molecular Weight 643.64
AlogP -0.13
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 235.53
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 46.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Testicular Neoplasms 1 D013736 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 211100-13-9
ChEMBL CHEMBL1230227
DrugBank DB12410
EPA CompTox DTXSID30870233
FDA SRS XS499WOZ93
PDB 44D
PubChem 151897
SureChEMBL SCHEMBL5953752
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