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Compound Detail

CHEMBL4245408

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O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4245408
Phase Preclinical
Structure Type MOL
InChI Key WEYYPWUCKMNCQB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
2.57
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.67
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 C22H25N5O
MW 375.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.61

Literature References

PubMed DOI Target Context # Activities
30007567 10.1016/j.bmc.2018.06.043 Sodium-dependent serotonin transporter 1
30007567 10.1016/j.bmc.2018.06.043 Sodium-dependent dopamine transporter 1
30007567 10.1016/j.bmc.2018.06.043 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine