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Compound Detail

CHEMBL3138643

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O=C1CC[C@]23/C=C/C(=O)NCCCCNCCCNC(=O)/C=C\c4ccc(c2c4)O[C@@H]3C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138643
Phase Preclinical
Structure Type MOL
InChI Key YIWJEBPTHXRHQF-HGERPSGYSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.01
ALogP
5
HBA
3
HBD
96.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O4
MW 437.54
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.73

Activity Summary

Ki 3 meas.

Literature References

PubMed DOI Target Context # Activities
18558492 10.1016/j.bmc.2008.05.074 Trypanothione reductase 2
- 10.1039/C1MD00237F Trypanothione reductase 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1

Data from ChEMBL 36 via Core Engine