EcoDrugPlus


Synonyms	PD 0299685 Pd-0299685
Status
Molecule Category	UNKNOWN
UNII	61SA6645RL

Synonyms

PD 0299685

Pd-0299685

Status

Molecule Category

UNKNOWN

UNII

61SA6645RL


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


InChI Key	KKXFMWXZXDUYBF-BDAKNGLRSA-N
Smiles	CCC[C@@H](C)C[C@H](CN)CC(=O)O
InChI	InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9+/m1/s1

InChI Key

KKXFMWXZXDUYBF-BDAKNGLRSA-N

Smiles

CCC[C@@H](C)C[C@H](CN)CC(=O)O

InChI

InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9+/m1/s1

Property Name	Value
Molecular Formula	C10H21NO2
Molecular Weight	187.28
AlogP	1.86
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	63.32
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H21NO2

Molecular Weight

187.28

AlogP

1.86

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

63.32

Molecular species

ZWITTERION

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
ChEMBL	CHEMBL4297316
DrugBank	DB15264
FDA SRS	61SA6645RL
PubChem	10149052
SureChEMBL	SCHEMBL119378

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


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).

PD-0299685

Structure

Physicochemical Descriptors

Related Entries

Cross References