Structure

InChI Key UQZKYYIKWZOKKD-UHFFFAOYSA-N
Smiles Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl
InChI
InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24ClNO
Molecular Weight 305.85
AlogP 3.66
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Bioactivity

Mechanism of Action Action Reference
Glutamate [NMDA] receptor antagonist ANTAGONIST PubMed PubMed PubMed
Protein: Glutamate [NMDA] receptor

Description: Glutamate receptor ionotropic, NMDA 2D

Organism : Homo sapiens

O15399 ENSG00000105464
Protein: Glutamate [NMDA] receptor

Description: Glutamate receptor ionotropic, NMDA 3B

Organism : Homo sapiens

O60391 ENSG00000116032
Protein: Norepinephrine transporter

Description: Sodium-dependent noradrenaline transporter

Organism : Homo sapiens

P23975 ENSG00000103546
Protein: Histamine H1 receptor

Description: Histamine H1 receptor

Organism : Homo sapiens

P35367 ENSG00000196639
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 1 subunit alpha

Organism : Homo sapiens

P35498 ENSG00000144285
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 4 subunit alpha

Organism : Homo sapiens

P35499 ENSG00000007314
Protein: Glutamate [NMDA] receptor

Description: Glutamate receptor ionotropic, NMDA 1

Organism : Homo sapiens

Q05586 ENSG00000176884
Protein: Glutamate [NMDA] receptor

Description: Glutamate receptor ionotropic, NMDA 2A

Organism : Homo sapiens

Q12879 ENSG00000183454
Protein: Glutamate [NMDA] receptor

Description: Glutamate receptor ionotropic, NMDA 2B

Organism : Homo sapiens

Q13224 ENSG00000273079
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 5 subunit alpha

Organism : Homo sapiens

Q14524 ENSG00000183873
Protein: Glutamate [NMDA] receptor

Description: Glutamate receptor ionotropic, NMDA 2C

Organism : Homo sapiens

Q14957 ENSG00000161509
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 9 subunit alpha

Organism : Homo sapiens

Q15858 ENSG00000169432
Protein: Glutamate [NMDA] receptor

Description: Glutamate receptor ionotropic, NMDA 3A

Organism : Homo sapiens

Q8TCU5 ENSG00000198785
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 2 subunit alpha

Organism : Homo sapiens

Q99250 ENSG00000136531
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 3 subunit alpha

Organism : Homo sapiens

Q9NY46 ENSG00000153253
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 11 subunit alpha

Organism : Homo sapiens

Q9UI33 ENSG00000168356
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 8 subunit alpha

Organism : Homo sapiens

Q9UQD0 ENSG00000196876
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 10 subunit alpha

Organism : Homo sapiens

Q9Y5Y9 ENSG00000185313
Assay Description Organism Bioactivity Reference
Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay Plasmodium falciparum 630.96 nM
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) Staphylococcus aureus subsp. aureus 13.17 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli -1.64 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae 11.73 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 12.56 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii 22.26 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans 1.54 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) Cryptococcus neoformans -6.53 %

Cross References

Resources Reference
ChEBI 60902
ChEMBL CHEMBL1201023
FDA SRS UBY910DUXH
Guide to Pharmacology 7251
KEGG C07935
PubChem 9568
SureChEMBL SCHEMBL1235378
ZINC ZINC00155269