BMS-188797

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 0HG7S0S581

Structure
InChI Key GMJWGJSDPOAZTP-MIDYMNAOSA-N
Smile COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChI
InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H51NO15
Molecular Weight 869.92
AlogP 3.96
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 230.52
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 63.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 172481-83-3
ChEMBL CHEMBL1096237
DrugBank DB12619
EPA CompTox DTXSID50169318
FDA SRS 0HG7S0S581
PubChem 6918494
SureChEMBL SCHEMBL12168431
ZINC ZINC000169338351
CONTENTS