EcoDrugPlus


Synonyms	A-301 ATI-502 Ati-502 Ifidancitinib
Status
Molecule Category	UNKNOWN
UNII	R105E71J13

Synonyms

A-301

ATI-502

Ati-502

Ifidancitinib

Status

Molecule Category

UNKNOWN

UNII

R105E71J13


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


InChI Key	OYFMQDVLFYKOPZ-UHFFFAOYSA-N
Smiles	COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChI	InChI=1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)

InChI Key

OYFMQDVLFYKOPZ-UHFFFAOYSA-N

Smiles

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F

InChI

InChI=1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)

Property Name	Value
Molecular Formula	C20H18FN5O3
Molecular Weight	395.39
AlogP	4.16
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	105.07
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H18FN5O3

Molecular Weight

395.39

AlogP

4.16

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

105.07

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

29.0

Resources	Reference
ChEMBL	CHEMBL4594441
FDA SRS	R105E71J13
Guide to Pharmacology	10638
PubChem	46851625
SureChEMBL	SCHEMBL342002

Resources

Reference

ChEMBL

CHEMBL4594441

FDA SRS

R105E71J13

Guide to Pharmacology

10638

PubChem

46851625

SureChEMBL

SCHEMBL342002


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).

IFIDANCITINIB

Structure

Physicochemical Descriptors

Cross References