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ML388

CAT: 0931-T24483-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24483-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1537192-31-6
Target
Others, PGE Synthase
Related Pathways
Immunology/Inflammation, Others
Bioactivity
ML388 is an inhibitor of human NAD (+) - dependent 15- hydroxyprostaglandin dehydrogenase.
Smiles
CC1=C(C=2N3C(=NN2)CCCCC3)C=C(C)N1C4=CC=C(C)C=C4
Molecular Formula
C20H24N4
Molecular Weight
320.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 71307851
CAS Number1537192-31-6
PubChem CID71307851
IUPAC Name3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
Molecular FormulaC20H24N4
Molecular Weight320.4
XLogP3.7
Topological Polar Surface Area35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity420
SMILES
CC1=CC=C(C=C1)N2C(=CC(=C2C)C3=NN=C4N3CCCCC4)C
InChI
InChI=1S/C20H24N4/c1-14-8-10-17(11-9-14)24-15(2)13-18(16(24)3)20-22-21-19-7-5-4-6-12-23(19)20/h8-11,13H,4-7,12H2,1-3H3
InChIKey
QKPPIMNVHFZLLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 71307851
CAS: 1537192-31-6
CID: 71307851
Formula: C20H24N4
MW: 320.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass320.20009678
Monoisotopic Mass320.20009678
Topological Polar Surface Area35.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity420
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
GTR19199930-01ML388

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