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Compound Detail

CHEMBL5181482

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O=C([O-])C1CN(Cc2ccc(-n3cc(-c4ccc(Br)cc4)nn3)cc2)C1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181482
Phase Preclinical
Structure Type MOL
InChI Key VLUBNPLXYCEYNF-UHFFFAOYSA-M
Parent Compound CHEMBL5221378
Active Moiety CHEMBL5221378
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

413.3
MW (Da)
3.21
ALogP
5
HBA
1
HBD
71.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16BrN4NaO2
MW 435.26
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.66

Literature References

PubMed DOI Target Context # Activities
35077170 10.1021/acs.jmedchem.1c01979 ADMET 3
35077170 10.1021/acs.jmedchem.1c01979 Sphingosine 1-phosphate receptor 1 2
35077170 10.1021/acs.jmedchem.1c01979 Sphingosine 1-phosphate receptor 3 1
35077170 10.1021/acs.jmedchem.1c01979 Cytochrome P450 1A2 1
35077170 10.1021/acs.jmedchem.1c01979 Cytochrome P450 2C19 1
35077170 10.1021/acs.jmedchem.1c01979 Cytochrome P450 2D6 1
35077170 10.1021/acs.jmedchem.1c01979 Cytochrome P450 2C9 1
35077170 10.1021/acs.jmedchem.1c01979 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine