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Compound Detail

CHEMBL322309

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CC(=O)O.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322309
Phase Preclinical
Structure Type MOL
InChI Key REPBLEOQNSMJSL-UHFFFAOYSA-N
Parent Compound CHEMBL50835
Active Moiety CHEMBL50835
0
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.62
ALogP
7
HBA
2
HBD
93.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N3O6
MW 493.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.74

Activity Summary

IC50 4 meas.

Literature References

PubMed DOI Target Context # Activities
10576688 10.1016/s0960-894x(99)00555-7 A549 1
10576688 10.1016/s0960-894x(99)00555-7 DLD-1 1
10576688 10.1016/s0960-894x(99)00555-7 HEC-1B cell line 1
10576688 10.1016/s0960-894x(99)00555-7 Caov-3 cell line 1
10576688 10.1016/s0960-894x(99)00555-7 KATO III stomach cancer cell line 1

Data from ChEMBL 36 via Core Engine