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Compound Detail

CHEMBL89095

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C[C@@H]1CN(CCCn2c3ccc([N+](=O)[O-])cc3c3cc([N+](=O)[O-])ccc32)C[C@@H](C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89095
Phase Preclinical
Structure Type MOL
InChI Key SSWKMYAPMFQZNI-HUUCEWRRSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.68
ALogP
7
HBA
1
HBD
106.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O4
MW 411.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
12801223 10.1021/jm030008u Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine