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Compound Detail

CHEMBL551133

RHODAMINE B
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CCN(CC)c1ccc2c(-c3ccccc3C(C)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551133
Name RHODAMINE B
Phase Preclinical
Structure Type MOL
InChI Key DUACXGKWAOETBL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
6.07
ALogP
3
HBA
0
HBD
36.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N2O2+
MW 441.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.28

Literature References

PubMed DOI Target Context # Activities
19640715 10.1016/j.bmcl.2009.07.082 Unchecked 2
23245573 10.1016/j.bmc.2012.11.032 Colon 26 2
19616959 10.1016/j.bmc.2009.06.046 HeLa 1
19692249 10.1016/j.bmc.2009.07.074 R3230AC 1
19692249 10.1016/j.bmc.2009.07.074 No relevant target 1
23200247 10.1016/j.bmcl.2012.10.131 ADMET 1
23245573 10.1016/j.bmc.2012.11.032 No relevant target 1

Data from ChEMBL 36 via Core Engine