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Compound Detail

CHEMBL4455850

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CC(C)N(Cc1cccc(C(=O)O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455850
Phase Preclinical
Structure Type MOL
InChI Key OTBUSJPTTNTNSB-WVSUBDOOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
0.64
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O5
MW 442.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.01

Literature References

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

Data from ChEMBL 36 via Core Engine