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Compound Detail

CHEMBL2158616

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Nc1nc2[nH]c(CCC#Cc3cscc3C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2158616
Phase Preclinical
Structure Type MOL
InChI Key QPZJOZYJBPCCET-AWEZNQCLSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
0.93
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5O6S
MW 457.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.02

Literature References

PubMed DOI Target Context # Activities
22243528 10.1021/jm201688n NON-PROTEIN TARGET 3
22243528 10.1021/jm201688n R2 3
22243528 10.1021/jm201688n IGROV-1 2
22243528 10.1021/jm201688n KB 2

Data from ChEMBL 36 via Core Engine