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Compound Detail

CHEMBL522126

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Nc1nc2sc(CCCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522126
Phase Preclinical
Structure Type MOL
InChI Key KDVZQBAXUGELET-IBGZPJMESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
3.35
ALogP
7
HBA
5
HBD
175.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O6S
MW 514.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.46

Literature References

PubMed DOI Target Context # Activities
19371039 10.1021/jm8011323 NON-PROTEIN TARGET 8
19371039 10.1021/jm8011323 KB 2
19371039 10.1021/jm8011323 IGROV-1 2
19371039 10.1021/jm8011323 Folate receptor alpha 1
19371039 10.1021/jm8011323 Folate receptor beta 1

Data from ChEMBL 36 via Core Engine