EcoDrugPlus


Synonyms	P 276-00 P-27600
Status
Molecule Category	UNKNOWN

Synonyms

P 276-00

P-27600

Status

Molecule Category

UNKNOWN


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


InChI Key	HRTOUPQLDWWXIX-UHFFFAOYSA-N
Smiles	CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)C1CO
InChI	InChI=1S/C21H21NO5/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3

InChI Key

HRTOUPQLDWWXIX-UHFFFAOYSA-N

Smiles

CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)C1CO

InChI

InChI=1S/C21H21NO5/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3

Property Name	Value
Molecular Formula	C21H21NO5
Molecular Weight	367.4
AlogP	2.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	94.14
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H21NO5

Molecular Weight

367.4

AlogP

2.65

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

94.14

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL2312181
SureChEMBL	SCHEMBL1180418

Resources

Reference

ChEMBL

CHEMBL2312181

SureChEMBL

SCHEMBL1180418


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).

P-276-00

Structure

Physicochemical Descriptors

Related Entries

Cross References