Products for Research Use Only
RegisterLogin

ML753286

CAT: 0931-T16113-01Size: 25 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T16113-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
1699720-89-2
Target
BCRP, AMPK
Related Pathways
PI3K/Akt/mTOR signaling, Chromatin/Epigenetic, Membrane transporter/Ion channel
Bioactivity
ML753286 has high permeability and low to medium clearance in rodent and human liver S9 fractions. ML753286 is an orally active and selective inhibitor of BCRP (IC50: 0.6 μM) . It is also stable in plasma across species.
Smiles
[H][C@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](C)NC2=O
Molecular Formula
C20H25N3O3
Molecular Weight
355.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CAS Number1699720-89-2
PubChem CID118017423
IUPAC Name(2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Molecular FormulaC20H25N3O3
Molecular Weight355.4
XLogP2.7
Topological Polar Surface Area74.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity581
SMILES
C[C@H]1C(=O)N2[C@H](CC3=C([C@@H]2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1
InChI
InChI=1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17+/m0/s1
InChIKey
XDVXQQDQFWVCAU-MZPVMMEZSA-N
Chemical Structure
2D Structure
2D structure of (2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CAS: 1699720-89-2
CID: 118017423
Formula: C20H25N3O3
MW: 355.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass355.18959167
Monoisotopic Mass355.18959167
Topological Polar Surface Area74.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA6559-1ML753286
MBS3845031-01(S)-ML753286
GTR19206472-01(S) -ML753286
MBS5815119(6R)-ML753286
HY-116494A-01(6R) -ML753286
A20588-10(S) -ML753286 10mg
A20588-50(S) -ML753286 50mg
A20588-25(S) -ML753286 25mg
A20588-100(S) -ML753286 100mg
HY-100390R(S) -ML753286 (Standard)

Popular Products