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Compound Detail

CHEMBL2219987

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Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(C(=O)O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2219987
Phase Preclinical
Structure Type MOL
InChI Key JYTMHPPQZOEYCF-MRXNPFEDSA-N
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

465.9
MW (Da)
3.22
ALogP
7
HBA
2
HBD
106.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN5O3
MW 465.94
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Pharmacokinetic Data

Parameter Value Units Species
AUC 276.0 ng.hr.mL-1 Rattus norvegicus
CL 181.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
25596166 10.1016/j.bmc.2014.12.051 Rattus norvegicus 4
25596166 10.1016/j.bmc.2014.12.051 Liver microsome 2
25596166 10.1016/j.bmc.2014.12.051 ADMET 2
25596166 10.1016/j.bmc.2014.12.051 Liver 2
25596166 10.1016/j.bmc.2014.12.051 Serum 2

Data from ChEMBL 36 via Core Engine