EcoDrugPlus


Synonyms	AG-348 Ag-348 Mitapivat Pkr-in-1
Status
Molecule Category	UNKNOWN
UNII	2WTV10SIKH

Synonyms

AG-348

Ag-348

Mitapivat

Pkr-in-1

Status

Molecule Category

UNKNOWN

UNII

2WTV10SIKH


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


InChI Key	XAYGBKHKBBXDAK-UHFFFAOYSA-N
Smiles	O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1
InChI	InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2

InChI Key

XAYGBKHKBBXDAK-UHFFFAOYSA-N

Smiles

O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1

InChI

InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2

Property Name	Value
Molecular Formula	C24H26N4O3S
Molecular Weight	450.56
AlogP	3.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	82.61
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H26N4O3S

Molecular Weight

450.56

AlogP

3.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

82.61

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL4299940
DrugBank	DB16236
FDA SRS	2WTV10SIKH
Guide to Pharmacology	10473
PubChem	59634741
SureChEMBL	SCHEMBL2702716
ZINC	ZINC000140430983

Resources

Reference

ChEMBL

CHEMBL4299940

DrugBank

DB16236

FDA SRS

2WTV10SIKH

Guide to Pharmacology

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).

MITAPIVAT

Structure

Physicochemical Descriptors

Cross References