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Compound Detail

CHEMBL1644124

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O=C(N[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644124
Phase Preclinical
Structure Type MOL
InChI Key GUUMCKWSSSZKEZ-DEOSSOPVSA-N
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

597.9
MW (Da)
5.46
ALogP
5
HBA
2
HBD
104.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23Cl3N4O4
MW 597.89
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.01

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
CL - - Rattus norvegicus
t1/2 - - Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
21109434 10.1016/j.bmcl.2010.11.014 Rattus norvegicus 3
21109434 10.1016/j.bmcl.2010.11.014 Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 2

Data from ChEMBL 36 via Core Engine