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Asperlicin D

CAT: 0013-GTR19199475-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199475-02Size:50 mg
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Description
Asperlicin D is a selective cholecystokinin (CCK) receptor antagonist. It is used in research to investigate CCK-mediated pathways in vitro and has been studied in animal models for conditions like anxiety and pancreatitis.
CAS Number
93413-07-1
Field of Research
Pharmacology & Drug Discovery
Smiles
C ([C@@H]1N2C (C=3C (NC1=O) =CC=CC3) =NC=4C (C2=O) =CC=CC4) C=5C=6C (NC5) =CC=CC6
Molecular Formula
C25H18N4O2
Molecular Weight
406.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Asperlicin D

Asperlicin D is a pyrimidodiazepine.

CAS Number93413-07-1
PubChem CID146758
IUPAC Name(7S)-7-(1H-indol-3-ylmethyl)-5,7-dihydroquinazolino[3,2-d][1,4]benzodiazepine-6,9-dione
Molecular FormulaC25H18N4O2
Molecular Weight406.4
XLogP3.6
Topological Polar Surface Area77.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity767
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)NC4=CC=CC=C4C5=NC6=CC=CC=C6C(=O)N35
InChI
InChI=1S/C25H18N4O2/c30-24-22(13-15-14-26-19-10-4-1-7-16(15)19)29-23(17-8-2-5-11-20(17)28-24)27-21-12-6-3-9-18(21)25(29)31/h1-12,14,22,26H,13H2,(H,28,30)/t22-/m0/s1
InChIKey
TTYFXJZDLYVOTG-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Asperlicin D
CAS: 93413-07-1
CID: 146758
Formula: C25H18N4O2
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass406.14297583
Monoisotopic Mass406.14297583
Topological Polar Surface Area77.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity767
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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