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Compound Detail

CHEMBL561981

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Cn1c(N2CCCN(CCCN3c4ccccc4Sc4cccc(C(=O)O)c43)CC2)cc(=O)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561981
Phase Preclinical
Structure Type MOL
InChI Key GGTPJIUWVNXICI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
2.99
ALogP
9
HBA
1
HBD
91.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O4S
MW 521.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.15

Literature References

PubMed DOI Target Context # Activities
19362477 10.1016/j.bmcl.2009.03.124 Caco-2 1
19362477 10.1016/j.bmcl.2009.03.124 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine