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ML385

CAT: 0607-B8300-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-B8300-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NRF2 inhibitor
CAS Number
846557-71-9
Product Name Alternative
2-(benzo[d][1,3]dioxol-5-yl)-N-(5-methyl-4-(1-(2-methylbenzoyl)indolin-5-yl)thiazol-2-yl)acetamide
Purity
0.98
Solubility
insoluble in EtOH; insoluble in H2O; ≥13.33 mg/mL in DMSO
Smiles
O=C(CC1=CC2=C(C=C1)OCO2)NC3=NC(C4=CC=C5N(CCC5=C4)C(C6=C(C=CC=C6)C)=O)=C(S3)C
Molecular Formula
C29H25N3O4S
Molecular Weight
511.59
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

ML385
CAS Number846557-71-9
PubChem CID1383822
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
Molecular FormulaC29H25N3O4S
Molecular Weight511.6
XLogP5.3
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity844
SMILES
CC1=CC=CC=C1C(=O)N2CCC3=C2C=CC(=C3)C4=C(SC(=N4)NC(=O)CC5=CC6=C(C=C5)OCO6)C
InChI
InChI=1S/C29H25N3O4S/c1-17-5-3-4-6-22(17)28(34)32-12-11-20-15-21(8-9-23(20)32)27-18(2)37-29(31-27)30-26(33)14-19-7-10-24-25(13-19)36-16-35-24/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,30,31,33)
InChIKey
LINHYWKZVCNAMQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ML385
CAS: 846557-71-9
CID: 1383822
Formula: C29H25N3O4S
MW: 511.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass511.15657746
Monoisotopic Mass511.15657746
Topological Polar Surface Area109 Ų
Heavy Atom Count37
Formal Charge0
Complexity844
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T4360-01ML385
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