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Compound Detail

CHEMBL2380381

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O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380381
Phase Preclinical
Structure Type MOL
InChI Key FKFAEINWPLXTOI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

519.0
MW (Da)
4.52
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23ClN4O3S
MW 519.03
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.83

Literature References

PubMed DOI Target Context # Activities
23631427 10.1021/jm400336x Amine oxidase [flavin-containing] B 2
23631427 10.1021/jm400336x Adenosine receptor A2a 2
23631427 10.1021/jm400336x Adenosine receptor A1 2
23631427 10.1021/jm400336x Unchecked 1
23631427 10.1021/jm400336x Adenosine receptor A3 1
23631427 10.1021/jm400336x Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine