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Compound Detail

CHEMBL4553512

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COC(=O)c1cccc(CN(CCCCC(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553512
Phase Preclinical
Structure Type MOL
InChI Key WLAYFLRMWWXPTJ-UGTJMOTHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
0.57
ALogP
12
HBA
4
HBD
186.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N6O7
MW 514.54
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.04

Literature References

PubMed DOI Target Context # Activities
31265285 10.1021/acs.jmedchem.9b00413 Nicotinamide N-methyltransferase 1

Data from ChEMBL 36 via Core Engine