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Compound Detail

CHEMBL1078105

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N#C/N=C(\NCCc1c[nH]cn1)NCCc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078105
Phase Preclinical
Structure Type MOL
InChI Key KJDJVVOSJQUKQQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
1.69
ALogP
3
HBA
4
HBD
104.7
PSA (Ų)
0.31
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 C17H19N7
MW 321.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.72

Literature References

PubMed DOI Target Context # Activities
19791743 10.1021/jm900526h Histamine H1 receptor 2
19791743 10.1021/jm900526h Histamine H3 receptor 2
19791743 10.1021/jm900526h Histamine H2 receptor 1
19791743 10.1021/jm900526h Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine