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Compound Detail

CHEMBL3099393

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O[C@@H](CNC1CCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099393
Phase Preclinical
Structure Type MOL
InChI Key KYRAOOTYQUJTIT-KRWDZBQOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

480.2
MW (Da)
5.60
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.50
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 C21H24Br2N2O
MW 480.24
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.58

Literature References

PubMed DOI Target Context # Activities
24900603 10.1021/ml400015f Cytochrome P450 3A4 1
24900603 10.1021/ml400015f Cytochrome P450 2D6 1
24900603 10.1021/ml400015f Cytochrome P450 2C19 1
24900603 10.1021/ml400015f Cytochrome P450 2C9 1
24900603 10.1021/ml400015f Cytochrome P450 2C8 1
24900603 10.1021/ml400015f Cytochrome P450 2B6 1
24900603 10.1021/ml400015f Cytochrome P450 1A2 1
24900603 10.1021/ml400015f Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900603 10.1021/ml400015f Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine