PD-168077 MALEATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C20H22N4O.C4H4O4
Molecular Weight	450.487
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)\C=C/C(O)=O.CC1=CC=CC(=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N

InChI

InChIKey=NAEUGRPISCANHO-BTJKTKAUSA-N

InChI=1S/C20H22N4O.C4H4O4/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21;5-3(6)1-2-4(7)8/h2-8,13H,9-12,15H2,1H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-

HIDE SMILES / InChI

Molecular Formula	C20H22N4O
Molecular Weight	334.4149
Charge	0
Count

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

Molecular Formula	C4H4O4
Molecular Weight	116.0722
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	Potency
Dopamine D4 receptor 71 Target ID: CHEMBL219 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9191952	Agonist 2678	8.7 nM [Ki]
Dopamine D3 receptor 91 Target ID: CHEMBL234 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9191952	Binding Agent 1064	2.81 µM [Ki]
Dopamine D2 receptor 297 Target ID: CHEMBL217 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9191952	Binding Agent 1064	3.74 µM [Ki]
Adrenergic receptor alpha-1 169 Target ID: CHEMBL2094251 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9191952	Binding Agent 1064	168.0 nM [Ki]
Adrenergic receptor alpha-2 113 Target ID: CHEMBL2095158 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9191952	Binding Agent 1064	177.0 nM [Ki]
Serotonin 1a (5-HT1a) receptor 172 Target ID: CHEMBL214 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9191952	Binding Agent 1064	385.0 nM [Ki]
Serotonin 2a (5-HT2a) receptor 231 Target ID: CHEMBL224 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9191952	Binding Agent 1064	4.01 µM [Ki]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:57:03 GMT 2023` Edited by `admin` on `Sat Dec 16 18:57:03 GMT 2023`
Record UNII	9YX2UJ5W5P
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PD-168077 MALEATE

Code

English

BENZAMIDE, N-((4-(2-CYANOPHENYL)-1-PIPERAZINYL)METHYL)-3-METHYL-, (2Z)-2-BUTENEDIOATE (1:1)

Systematic Name

English

N-((4-(2-CYANOPHENYL)PIPERAZIN-1-YL)METHYL)-3-METHYLBENZAMIDE MALEATE

Systematic Name

English

Code System Code Type Description

CAS

1186217-34-4