LU-AA-47070

Details

Stereochemistry	ACHIRAL
Molecular Formula	C17H20F2N3O6PS
Molecular Weight	463.393
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)(C)CC(=O)NC1=C(F)C=C(C=C1F)C(=O)\N=C2\SC=CN2COP(O)(O)=O

InChI

InChIKey=MSWIQSFUBYCFJE-LTGZKZEYSA-N

InChI=1S/C17H20F2N3O6PS/c1-17(2,3)8-13(23)20-14-11(18)6-10(7-12(14)19)15(24)21-16-22(4-5-30-16)9-28-29(25,26)27/h4-7H,8-9H2,1-3H3,(H,20,23)(H2,25,26,27)/b21-16+

HIDE SMILES / InChI

Molecular Formula	C17H20F2N3O6PS
Molecular Weight	463.393
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Adenosine receptor A2a 15 Target ID: P29274 Gene ID: 135.0 Gene Symbol: ADORA2A Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/21210664	Antagonist 2778		5.9 nM [Ki]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:36:42 GMT 2023` Edited by `admin` on `Sat Dec 16 11:36:42 GMT 2023`
Record UNII	S4AD6SAU9U
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

LU-AA-47070

Code

English

4-((3,3-DIMETHYL-1-OXOBUTYL)AMINO)-3,5-DIFLUORO-N-(3-((PHOSPHONOOXY)METHYL)-2(3H)-THIAZOLYLIDENE)BENZAMIDE

Systematic Name

English

((2E)-2-(4-(3,3-DIMETHYLBUTANOYLAMINO)-3,5-DIFLUORO-BENZOYL)IMINOTHIAZOL-3-YL)METHYL DIHYDROGEN PHOSPHATE

Systematic Name

English

BENZAMIDE, 4-((3,3-DIMETHYL-1-OXOBUTYL)AMINO)-3,5-DIFLUORO-N-(3-((PHOSPHONOOXY)METHYL)-2(3H)-THIAZOLYLIDENE)-

Systematic Name

English

PHOSPHORIC ACID MONO((2,3-DIHYDRO-2-((4-(3,3-DIMETHYLBUTYRYLAMINO)-3,5-DIFLUOROBENZOYL)IMINO)THIAZOL-3-YL)METHYL) ESTER

Systematic Name

English

LUAA47070

Code

English

Code System Code Type Description

CAS

913842-25-8

Created by admin on Sat Dec 16 11:36:42 GMT 2023 , Edited by admin on Sat Dec 16 11:36:42 GMT 2023

PRIMARY

MANUFACTURER PRODUCT INFORMATION

LU-AA-47070

Created by admin on Sat Dec 16 11:36:42 GMT 2023 , Edited by admin on Sat Dec 16 11:36:42 GMT 2023

PRIMARY

Biological Activity: Prodrug of a potent and selective adenosine A2A receptor antagonist (Ki values are 5.9, 260, 410 and <10,000 nM for A2A, A2B, A1 and A3 receptors respectively. Reverses parkinsonian motor impairment and motivational effects produced by dopamine D2 receptor blockade in rats. Orally bioavailable.

FDA UNII

S4AD6SAU9U

Created by admin on Sat Dec 16 11:36:42 GMT 2023 , Edited by admin on Sat Dec 16 11:36:42 GMT 2023

PRIMARY

Related Record Type Details


					S4AD6SAU9U

LU-AA-47070

ACTIVE MOIETY


					S4AD6SAU9U

LU-AA-47070

ACTIVE MOIETY

Comments:

Originator: Lundbeck A/S; Mechanism of Action: Purinergic P1 receptor antagonist; Highest Development Phase: Discontinued for Parkinson's disease; Most Recent Event: 13 Nov 2007 Phase-I clinical trials in Parkinson's disease in Denmark (unspecified route)