EcoDrugPlus


Synonyms	Ampion Aspartyl-alanyl-diketopiperazine Da-dkp
Status
Molecule Category	UNKNOWN
UNII	R9CHM391D5

Synonyms

Ampion

Aspartyl-alanyl-diketopiperazine

Da-dkp

Status

Molecule Category

UNKNOWN

UNII

R9CHM391D5


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


InChI Key	RVLCUCVJZVRNDC-IMJSIDKUSA-N
Smiles	C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O
InChI	InChI=1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1

InChI Key

RVLCUCVJZVRNDC-IMJSIDKUSA-N

Smiles

C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O

InChI

InChI=1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1

Property Name	Value
Molecular Formula	C7H10N2O4
Molecular Weight	186.17
AlogP	-1.54
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	95.5
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H10N2O4

Molecular Weight

186.17

AlogP

-1.54

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

95.5

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
ChEMBL	CHEMBL4297349
DrugBank	DB14940
FDA SRS	R9CHM391D5
PubChem	9815453
ZINC	ZINC000033961611

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

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).

ASPARTYL-ALANYL-DIKETOPIPERAZINE

Structure

Physicochemical Descriptors

Cross References