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Compound Detail

CHEMBL428971

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

Basic Information

ChEMBL ID CHEMBL428971
Name RHODAMINE
Phase Preclinical
Structure Type MOL
InChI Key PYWVYCXTNDRMGF-UHFFFAOYSA-N
Parent Compound CHEMBL1185708
Active Moiety CHEMBL1185708
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
5.56
ALogP
3
HBA
1
HBD
56.7
PSA (Ų)
0.30
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 C28H31ClN2O3
MW 479.02
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.25

Literature References

PubMed DOI Target Context # Activities
32755747 10.1016/j.ejmech.2020.112664 Influenza A virus 2
12948019 10.1023/a:1025001131513 ATP-dependent translocase ABCB1 2
33049606 10.1016/j.ejmech.2020.112920 HT-29 1
37544182 10.1016/j.ejmech.2023.115705 No relevant target 1
37787457 10.1021/acs.jmedchem.3c01068 ADMET 1
34762442 10.1021/acs.jmedchem.1c01647 ADMET 1
34413959 10.1021/acsmedchemlett.1c00284 No relevant target 1
32755747 10.1016/j.ejmech.2020.112664 MDCK 1
33049606 10.1016/j.ejmech.2020.112920 NIH3T3 1
33049606 10.1016/j.ejmech.2020.112920 FaDu 1
33049606 10.1016/j.ejmech.2020.112920 A2780 1
33049606 10.1016/j.ejmech.2020.112920 MCF7 1
33049606 10.1016/j.ejmech.2020.112920 A-375 1
33049606 10.1016/j.ejmech.2020.112920 HEK293 1
28033541 10.1016/j.ejmech.2016.12.040 NIH3T3 1
28033541 10.1016/j.ejmech.2016.12.040 8505C 1
28033541 10.1016/j.ejmech.2016.12.040 A549 1
28033541 10.1016/j.ejmech.2016.12.040 MCF7 1
28033541 10.1016/j.ejmech.2016.12.040 HT-29 1
28033541 10.1016/j.ejmech.2016.12.040 A2780 1

Data from ChEMBL 36 via Core Engine