EcoDrugPlus


Synonyms	Ot-551
Status
Molecule Category	UNKNOWN
UNII	DZ02S3A31N

Synonyms

Ot-551

Status

Molecule Category

UNKNOWN

UNII

DZ02S3A31N


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


InChI Key	ZWEXEKJLDHNLLA-UHFFFAOYSA-N
Smiles	CC1(C)CC(OC(=O)C2CC2)CC(C)(C)N1O
InChI	InChI=1S/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3

InChI Key

ZWEXEKJLDHNLLA-UHFFFAOYSA-N

Smiles

CC1(C)CC(OC(=O)C2CC2)CC(C)(C)N1O

InChI

InChI=1S/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C13H23NO3
Molecular Weight	241.33
AlogP	2.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.77
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H23NO3

Molecular Weight

241.33

AlogP

2.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.77

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

17.0

Resources	Reference
ChEMBL	CHEMBL4297313
DrugBank	DB05650
FDA SRS	DZ02S3A31N
PubChem	10131000
SureChEMBL	SCHEMBL3692374
ZINC	ZINC000034279410

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC


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).

OT-551

Structure

Physicochemical Descriptors

Cross References