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Compound Detail

CHEMBL3613015

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613015
Phase Preclinical
Structure Type MOL
InChI Key TWNDUKAXRORGCW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

711.9
MW (Da)
6.14
ALogP
8
HBA
1
HBD
122.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H37N3O7S2
MW 711.86
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -0.92

Literature References

PubMed DOI Target Context # Activities
26197160 10.1016/j.ejmech.2015.06.049 ADMET 3
26197160 10.1016/j.ejmech.2015.06.049 ATP-dependent translocase ABCB1 3
26197160 10.1016/j.ejmech.2015.06.049 SW-620 1
26197160 10.1016/j.ejmech.2015.06.049 HCT-116 1
26197160 10.1016/j.ejmech.2015.06.049 Hepatocyte 1
26197160 10.1016/j.ejmech.2015.06.049 K562 1
26197160 10.1016/j.ejmech.2015.06.049 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine