ML-246

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: Q6A9F9DSX5

Structure
InChI Key WSMXAUJFLWRPNT-DIVCQZSQSA-N
Smile N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1
InChI
InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H30N4O
Molecular Weight 474.61
AlogP 6.18
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 66.83
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 1215 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - 3557 -
Membrane receptor
- - - 1215 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 3411 -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4594433
FDA SRS Q6A9F9DSX5
SureChEMBL SCHEMBL15037996
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