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Compound Detail

CHEMBL13287

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O=C(O)CC[C@H](NC(=O)Nc1ccc(N(CCCl)CCCl)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13287
Phase Preclinical
Structure Type MOL
InChI Key ZQQCQUGWJKNVFR-ZDUSSCGKSA-N
0
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
2.41
ALogP
4
HBA
4
HBD
119.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21Cl2N3O5
MW 406.27
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

IC50 1 meas.

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2817 hr -
T1/2 0.28 hr -

Literature References

PubMed DOI Target Context # Activities
8676345 10.1021/jm950671l Unchecked 2
8676345 10.1021/jm950671l ADMET 1
8676345 10.1021/jm950671l LoVo 1
23041157 10.1016/j.bmcl.2012.09.029 No relevant target 1
23041157 10.1016/j.bmcl.2012.09.029 Unchecked 1

Data from ChEMBL 36 via Core Engine