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Compound Detail

CHEMBL3979734

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CNC(=O)NCCNC(=O)c1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3979734
Phase Preclinical
Structure Type MOL
InChI Key PRYIAMQJZXHGAN-UHFFFAOYSA-N
Parent Compound CHEMBL3991021
Active Moiety CHEMBL3991021
0
Targets
0
Activities
0
Assay Types
6
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.27
ALogP
2
HBA
4
HBD
89.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN5O2
MW 425.92
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.16

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.87 10'5/M -
Ka 2.87 10'5/M -
Ka 2.9 10'5/M -
Ka 2.31 10'5/M -
Ka 2.87 10'5/M -
Ka 0.899 10'5/M -

Literature References

PubMed DOI Target Context # Activities
28063783 10.1016/j.bmc.2016.12.031 Unchecked 9
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