Structure

InChI Key BPQZYOJIXDMZSX-UHFFFAOYSA-N
Smile CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChI
InChI=1S/C23H16O6.2C19H24N2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6,8-11H,7,12-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C61H64N4O6
Molecular Weight 949.21
AlogP 3.88
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 6.48
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Norepinephrine transporter inhibitor DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
17.93
General disorders and administration site conditions
17.63
Injury, poisoning and procedural complications
13.07
Psychiatric disorders
9.73
Musculoskeletal and connective tissue disorders
6.38
Investigations
6.08
Cardiac disorders
4.86
Respiratory, thoracic and mediastinal disorders
4.56
Skin and subcutaneous tissue disorders
4.26
Gastrointestinal disorders
2.74
Immune system disorders
2.13
Metabolism and nutrition disorders
2.13

Cross References

Resources Reference
ChEMBL CHEMBL3989845
EPA CompTox DTXSID80143484
FDA SRS MC34P30298
PubChem 24904
SureChEMBL SCHEMBL21834068