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Compound Detail

CHEMBL3238490

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COc1cc(Br)ccc1N/N=C1\C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3238490
Phase Preclinical
Structure Type MOL
InChI Key NSVQKMPNMQIXNW-PGMHBOJBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

532.4
MW (Da)
2.18
ALogP
9
HBA
4
HBD
185.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14BrN3O8S2
MW 532.35
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.37

Literature References

PubMed DOI Target Context # Activities
24686010 10.1016/j.ejmech.2014.03.056 Unchecked 2
24686010 10.1016/j.ejmech.2014.03.056 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine