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Compound Detail

CHEMBL4081830

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COc1nn(C)c2nc(NCCN(C)C)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081830
Phase Preclinical
Structure Type MOL
InChI Key OLBAITLRFCBYBQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
2.45
ALogP
9
HBA
2
HBD
114.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21Cl2N7O3S
MW 474.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.00

Literature References

PubMed DOI Target Context # Activities
28801066 10.1016/j.bmc.2017.07.052 No relevant target 2
28801066 10.1016/j.bmc.2017.07.052 C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine