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Compound Detail

CHEMBL3927109

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Cc1c2c[n+](C)ccc2c(C(=O)NCCCCN)c2[nH]c3ccccc3c12.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3927109
Phase Preclinical
Structure Type MOL
InChI Key SQPXEOFRSQBOFD-UHFFFAOYSA-N
Parent Compound CHEMBL3991268
Active Moiety CHEMBL3991268
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
3.08
ALogP
2
HBA
3
HBD
74.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClN4O
MW 396.92
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness 0.21

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.31 10'5/M -
Ka 39.7 10'5/M -

Literature References

PubMed DOI Target Context # Activities
28063783 10.1016/j.bmc.2016.12.031 Unchecked 3
28063783 10.1016/j.bmc.2016.12.031 NON-PROTEIN TARGET 2
28063783 10.1016/j.bmc.2016.12.031 Mus musculus 1

Data from ChEMBL 36 via Core Engine