ISOXAZOLE, 3-METHYL-5-(1-METHYL-2-PYRROLIDINYL)-, (S)-, ETHANEDIOATE (5:6)

Details

Stereochemistry	ABSOLUTE
Molecular Formula	5C9H14N2O.6C2H2O4
Molecular Weight	1371.3106
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ISOXAZOLE, 3-METHYL-5-(1-METHYL-2-PYRROLIDINYL)-, (S)-, ETHANEDIOATE (5:6)

Structure Search

SMILES

OC(=O)C(O)=O.OC(=O)C(O)=O.OC(=O)C(O)=O.OC(=O)C(O)=O.OC(=O)C(O)=O.OC(=O)C(O)=O.CN1CCC[C@H]1C2=CC(C)=NO2.CN3CCC[C@H]3C4=CC(C)=NO4.CN5CCC[C@H]5C6=CC(C)=NO6.CN7CCC[C@H]7C8=CC(C)=NO8.CN9CCC[C@H]9C%10=CC(C)=NO%10

InChI

InChIKey=FUNKJNWOEOTVJV-KYOSPGKJSA-N

InChI=1S/5C9H14N2O.6C2H2O4/c5*1-7-6-9(12-10-7)8-4-3-5-11(8)2;6*3-1(4)2(5)6/h5*6,8H,3-5H2,1-2H3;6*(H,3,4)(H,5,6)/t5*8-;;;;;;/m00000....../s1

HIDE SMILES / InChI

Molecular Formula	C9H14N2O
Molecular Weight	166.2203
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C2H2O4
Molecular Weight	90.0349
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Neuronal acetylcholine receptor; alpha4/beta2 77 Target ID: CHEMBL1907596 Sources: https://www.ncbi.nlm.nih.gov/pubmed/8987816\|https://www.ncbi.nlm.nih.gov/pubmed/9435889	Agonist 2752		6.0 µM [EC50]
Neuronal acetylcholine receptor 13 Target ID: CHEMBL2094110 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9022806\|https://www.ncbi.nlm.nih.gov/pubmed/7799396	Agonist 2752		4.2 nM [Ki]

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:35:54 GMT 2025` Edited by `admin` on `Mon Mar 31 22:35:54 GMT 2025`
Record UNII	1X1URZ48GB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOXAZOLE, 3-METHYL-5-(1-METHYL-2-PYRROLIDINYL)-, (S)-, ETHANEDIOATE (5:6)(OXALATE SALT (5:6))

Preferred Name

English

ISOXAZOLE, 3-METHYL-5-(1-METHYL-2-PYRROLIDINYL)-, (S)-, ETHANEDIOATE (5:6)

Common Name

English

Code System Code Type Description

CAS

147899-90-9

Created by admin on Mon Mar 31 22:35:54 GMT 2025 , Edited by admin on Mon Mar 31 22:35:54 GMT 2025

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PUBCHEM

157010642

Created by admin on Mon Mar 31 22:35:54 GMT 2025 , Edited by admin on Mon Mar 31 22:35:54 GMT 2025

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FDA UNII

1X1URZ48GB

Created by admin on Mon Mar 31 22:35:54 GMT 2025 , Edited by admin on Mon Mar 31 22:35:54 GMT 2025

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