EcoDrugPlus


Synonyms	ADX-102 ALD-102 NS2 Reproxalap
Status
Molecule Category	UNKNOWN
UNII	F0GIZ22IJH

Synonyms

ADX-102

ALD-102

NS2

Reproxalap

Status

Molecule Category

UNKNOWN

UNII

F0GIZ22IJH


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


InChI Key	GUHFUVLKYSQIOQ-UHFFFAOYSA-N
Smiles	CC(C)(O)c1nc2ccc(Cl)cc2cc1N
InChI	InChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3

InChI Key

GUHFUVLKYSQIOQ-UHFFFAOYSA-N

Smiles

CC(C)(O)c1nc2ccc(Cl)cc2cc1N

InChI

InChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3

Property Name	Value
Molecular Formula	C12H13ClN2O
Molecular Weight	236.7
AlogP	2.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	59.14
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H13ClN2O

Molecular Weight

236.7

AlogP

2.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

59.14

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL4297210
FDA SRS	F0GIZ22IJH
Guide to Pharmacology	10613
PubChem	16088030
SureChEMBL	SCHEMBL12228833

Resources

Reference

ChEMBL

CHEMBL4297210

FDA SRS

F0GIZ22IJH

Guide to Pharmacology

10613

PubChem

16088030

SureChEMBL

SCHEMBL12228833


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).

REPROXALAP

Structure

Physicochemical Descriptors

Cross References