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Compound Detail

CHEMBL402966

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Oc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402966
Phase Preclinical
Structure Type MOL
InChI Key KBWRDVRNLUGJPD-NRFANRHFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
4.94
ALogP
3
HBA
2
HBD
47.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3OS
MW 373.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.06

Literature References

PubMed DOI Target Context # Activities
18394884 10.1016/j.bmcl.2008.03.025 Mycobacterium tuberculosis 4
18394884 10.1016/j.bmcl.2008.03.025 Yersinia pestis 4
18394884 10.1016/j.bmcl.2008.03.025 Unchecked 2
18394884 10.1016/j.bmcl.2008.03.025 AMP-binding enzyme family protein 2
18394884 10.1016/j.bmcl.2008.03.025 HeLa 1

Data from ChEMBL 36 via Core Engine