EcoDrugPlus


Synonyms	Imidazolyl ethanamide pentandioic acid Ingamine Ingavirin
Status
Molecule Category	UNKNOWN
UNII	3CM03MUJ69
EPA CompTox	DTXSID90433141

Synonyms

Imidazolyl ethanamide pentandioic acid

Ingamine

Ingavirin

Status

Molecule Category

UNKNOWN

UNII

3CM03MUJ69

EPA CompTox

DTXSID90433141


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


InChI Key	KZIMLUFVKJLCCH-UHFFFAOYSA-N
Smiles	O=C(O)CCCC(=O)NCCc1c[nH]cn1
InChI	InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)

InChI Key

KZIMLUFVKJLCCH-UHFFFAOYSA-N

Smiles

O=C(O)CCCC(=O)NCCc1c[nH]cn1

InChI

InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)

Property Name	Value
Molecular Formula	C10H15N3O3
Molecular Weight	225.25
AlogP	0.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	95.08
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H15N3O3

Molecular Weight

225.25

AlogP

0.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

95.08

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL4297291
DrugBank	DB11944
FDA SRS	3CM03MUJ69
PubChem	9942657
SureChEMBL	SCHEMBL18381264
ZINC	ZINC000040493529

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).

INGAVIRIN

Structure

Physicochemical Descriptors

Cross References