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Compound Detail

CHEMBL572505

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O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572505
Phase Preclinical
Structure Type MOL
InChI Key GKTAHEIFHHAQAK-RCCKNPSSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
1.95
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O
MW 336.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.82

Literature References

PubMed DOI Target Context # Activities
16936720 10.1038/nchembio814 Caspase-3 2
19708658 10.1021/jm900722z U-937 1
19708658 10.1021/jm900722z Caspase-3 1
19708658 10.1021/jm900722z No relevant target 1
25856364 10.1021/acs.jmedchem.5b00413 No relevant target 1
25856364 10.1021/acs.jmedchem.5b00413 Caspase-3/Caspase-7 1

Data from ChEMBL 36 via Core Engine