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Compound Detail

CHEMBL3105161

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CCN(c1cccc(C)c1)c1nc(-c2ccncc2-c2cn(CCOCCOCCOCCOCCOCCOCCN)nn2)cs1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105161
Phase Preclinical
Structure Type MOL
InChI Key OHHHOPXOBVOZBL-UHFFFAOYSA-N
Parent Compound CHEMBL3140189
Active Moiety CHEMBL3140189
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

669.9
MW (Da)
3.99
ALogP
14
HBA
1
HBD
141.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H48F3N7O8S
MW 783.87
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.18

Literature References

PubMed DOI Target Context # Activities
24387866 10.1016/j.bmc.2013.12.028 NON-PROTEIN TARGET 2
24387866 10.1016/j.bmc.2013.12.028 Unchecked 1

Data from ChEMBL 36 via Core Engine