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Compound Detail

CHEMBL4211171

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CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCC(=O)O)ccc1N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211171
Phase Preclinical
Structure Type MOL
InChI Key RGGNOUISHNFNHZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
6.08
ALogP
4
HBA
2
HBD
87.1
PSA (Ų)
0.43
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 C29H31NO5
MW 473.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.50

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0001 - Not specified

Literature References

PubMed DOI Target Context # Activities
29706423 10.1016/j.bmcl.2018.04.036 Retinoic acid receptor gamma 1
29706423 10.1016/j.bmcl.2018.04.036 Retinoic acid receptor alpha 1
29706423 10.1016/j.bmcl.2018.04.036 Retinoic acid receptor beta 1
29706423 10.1016/j.bmcl.2018.04.036 Hepatocyte 1
29706423 10.1016/j.bmcl.2018.04.036 No relevant target 1
29706423 10.1016/j.bmcl.2018.04.036 ADMET 1

Data from ChEMBL 36 via Core Engine