MILATAXEL


Synonyms	MAC-321 Milataxel
Status
Molecule Category	UNKNOWN
UNII	J41Q4S20GS


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

Structure


InChI Key	GJQWFXNJAXOCBV-XVGNUGADSA-N
Smiles	CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C
InChI	InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C45H56O16
Molecular Weight	852.93
AlogP	4.06
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	231.63
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	61.0

Cross References

Resources	Reference
ChEMBL	CHEMBL2107759
FDA SRS	J41Q4S20GS
PubChem	6918589

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).