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Compound Detail

CHEMBL4209275

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CC(C)c1nc2cccc(C(=O)NCC3CCN(CC4CCOCC4)CC3)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209275
Phase Preclinical
Structure Type MOL
InChI Key JHQDQCSNORACQZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.72
ALogP
6
HBA
1
HBD
71.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33N5O2
MW 399.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.58

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