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Compound Detail

CHEMBL4745691

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C[C@@H]1CN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)C[C@H](C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745691
Phase Preclinical
Structure Type MOL
InChI Key SMCMAUGDQUGKPG-OKILXGFUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.23
ALogP
7
HBA
4
HBD
106.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O3S
MW 439.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.13

Literature References

PubMed DOI Target Context # Activities
33246256 10.1016/j.bmc.2020.115878 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 1

Data from ChEMBL 36 via Core Engine