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Compound Detail

CHEMBL4212644

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COCCCN1CCC(CNC(=O)c2cccc3c(Cl)c(C(C)C)nn23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212644
Phase Preclinical
Structure Type MOL
InChI Key RDZZCVLXIKBNCG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.0
MW (Da)
3.59
ALogP
5
HBA
1
HBD
58.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31ClN4O2
MW 406.96
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.35

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
CL - - Rattus norvegicus
Cmax - - Rattus norvegicus
F - % Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
29763304 10.1021/acs.jmedchem.8b00457 Rattus norvegicus 4
29763304 10.1021/acs.jmedchem.8b00457 ADMET 3
29763304 10.1021/acs.jmedchem.8b00457 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine