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Compound Detail

CHEMBL4070645

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O=C(NCCCCCCCn1cc(-c2ccc[n+]([O-])c2)nn1)c1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070645
Phase Preclinical
Structure Type MOL
InChI Key AEVRLOLYYRZQKE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.63
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O2
MW 455.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.24

Literature References

PubMed DOI Target Context # Activities
28165742 10.1021/acs.jmedchem.6b01392 Liver 4
31400709 10.1016/j.ejmech.2019.111576 SH-SY5Y 2
28165742 10.1021/acs.jmedchem.6b01392 SH-SY5Y 1
28165742 10.1021/acs.jmedchem.6b01392 Nicotinamide phosphoribosyltransferase 1
31400709 10.1016/j.ejmech.2019.111576 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine