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ML404

CAT: 0931-T24485-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24485-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1826026-00-9
Target
Mitochondrial Metabolism, Others
Related Pathways
Others, Metabolism
Bioactivity
ML404 is the mitochondrial permeability transition pore inhibitor.
Smiles
C(NC1=C(C)C=CC(Cl)=C1)(=O)C=2C=C(ON2)C3=CC(O)=CC=C3
Molecular Formula
C17H13ClN2O3
Molecular Weight
328.75
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 72199308
CAS Number1826026-00-9
PubChem CID72199308
IUPAC NameN-(5-chloro-2-methylphenyl)-5-(3-hydroxyphenyl)-1,2-oxazole-3-carboxamide
Molecular FormulaC17H13ClN2O3
Molecular Weight328.7
XLogP3.8
Topological Polar Surface Area75.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity423
SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)C2=NOC(=C2)C3=CC(=CC=C3)O
InChI
InChI=1S/C17H13ClN2O3/c1-10-5-6-12(18)8-14(10)19-17(22)15-9-16(23-20-15)11-3-2-4-13(21)7-11/h2-9,21H,1H3,(H,19,22)
InChIKey
IGFGYIMMNXHPFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 72199308
CAS: 1826026-00-9
CID: 72199308
Formula: C17H13ClN2O3
MW: 328.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.7
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass328.0614700
Monoisotopic Mass328.0614700
Topological Polar Surface Area75.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity423
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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