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ASP9436 Dihydrochloride

CAT: 0931-T70761-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70761-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1401807-89-3
Target
Others
Related Pathways
Others
Bioactivity
ASP9436 Dihydrochloride is a potent, selective and orally active phosphodiesterase 10A inhibitor.
Smiles
Cl.Cl.Cn1cc(c(COc2ccc(cc2)-c2cccc3n(C)cnc23)n1)-c1ccc(=O)n(C)c1
Molecular Formula
C25H25Cl2N5O2
Molecular Weight
498.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ASP9436 Dihydrochloride
CAS Number1401807-89-3
PubChem CID154701592
IUPAC Name1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.4
Topological Polar Surface Area65.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity747
SMILES
CN1C=C(C=CC1=O)C2=CN(N=C2COC3=CC=C(C=C3)C4=C5C(=CC=C4)N(C=N5)C)C.Cl.Cl
InChI
InChI=1S/C25H23N5O2.2ClH/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2;;/h4-14,16H,15H2,1-3H3;2*1H
InChIKey
TXXSLKUDIZOGSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ASP9436 Dihydrochloride
CAS: 1401807-89-3
CID: 154701592
Formula: C25H25Cl2N5O2
MW: 498.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass497.1385304
Monoisotopic Mass497.1385304
Topological Polar Surface Area65.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity747
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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