BMS-188797


Synonyms	4-Desacetylpaclitaxel 4-desacetylpaclitaxel 4-methyl carbonate Bms-188797
Status
Molecule Category	UNKNOWN
UNII	0HG7S0S581
EPA CompTox	DTXSID50169318


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	GMJWGJSDPOAZTP-MIDYMNAOSA-N
Smiles	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]21)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

Assay Description	Organism	Bioactivity	Reference
Cytotoxicity against human HCT116 cells after 72 hrs	Homo sapiens	1.995 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL1096237
DrugBank	DB12619
FDA SRS	0HG7S0S581
PubChem	6918494
SureChEMBL	SCHEMBL12168431
ZINC	ZINC000169338351

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).