SIMMITECAN


Synonyms	Simmitecan Simmitecan hydrochloride
Status
Molecule Category	Mixture
UNII	T4H02O147G


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

Structure


InChI Key	XPVBLGRILRVSLF-UMSFTDKQSA-N
Smiles	C=CCc1c(OC(=O)N2CCC(N3CCCCC3)CC2)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
InChI	InChI=1S/C34H38N4O6/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3/t34-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C34H38N4O6
Molecular Weight	598.7
AlogP	4.26
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	114.2
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	44.0

Cross References

Resources	Reference
ChEMBL	CHEMBL4297325
FDA SRS	T4H02O147G
PubChem	71587955
ChEMBL	CHEMBL4301491
FDA SRS	34Q82842ZK
PubChem	71587955
SureChEMBL	SCHEMBL18251451

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).