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MDL-100240

CAT: 0931-T28005-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T28005-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
142695-08-7
Target
Neprilysin, Angiotensin-converting Enzyme (ACE), Others
Related Pathways
Others, Metabolism
Bioactivity
MDL-100240 is a dual inhibitor of angiotensin-converting enzyme (ACE) and neprilysin with a balanced activity. MDL 100240 shows an impressive effectiveness both in preventing and in regressing hypertension-induced vascular remodeling and cardiac hypertrophy.
Smiles
C(O)(=O)[C@H]1N2[C@@](C=3C(C[C@H](NC([C@H](CC4=CC=CC=C4)SC(C)=O)=O)C2=O)=CC=CC3)(CCC1)[H]
Molecular Formula
C26H28N2O5S
Molecular Weight
480.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mdl 100240

a prodrug of MDL 100173; MDL 100142 is the (R)-isomer; MDL 100240 is the (S)-isomer; structure in first source

CAS Number142695-08-7
PubChem CID133985
IUPAC Name(4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
Molecular FormulaC26H28N2O5S
Molecular Weight480.6
XLogP3.6
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity783
SMILES
CC(=O)S[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CC3=CC=CC=C3[C@H]4CCC[C@H](N4C2=O)C(=O)O
InChI
InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m0/s1
InChIKey
AIEZUMPHACQOGT-BJESRGMDSA-N
Chemical Structure
2D Structure
2D structure of Mdl 100240
CAS: 142695-08-7
CID: 133985
Formula: C26H28N2O5S
MW: 480.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.6
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass480.17189317
Monoisotopic Mass480.17189317
Topological Polar Surface Area129 Ų
Heavy Atom Count34
Formal Charge0
Complexity783
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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