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AT1015 (hydrochloride)

CAT: 0804-HY-103114Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-103114Size:1 Each
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Description
AT1015 hydrochloride is a potent antagonist of 5-HT2 receptor, with the pKi of 7.94. AT1015 inhibits vasoconstriction and blocks platelet aggregation[1].
CAS Number
190508-50-0
UNSPSC
12352005
Target
5-HT Receptor
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease; Cardiovascular Disease
Smiles
O=C(C1CCN(C=O)CC1)NCCN2CC/C(CC2)=C3C4=CC=CC=C4C=CC5=CC=CC=C/35.Cl
Molecular Formula
C29H34ClN3O2
Molecular Weight
492.05
References & Citations
[1]"M Rashid, et al. Assessment of Affinity and Dissociation Ability of a Newly Synthesized 5-HT2 Antagonist, AT-1015: Comparison With Other 5-HT2 Antagonists. Comparative Study Jpn J Pharmacol. 2001 Nov;87 (3) :189-94. "
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

AT-1015 anhydrous

AT-1015 hydrochloride is the hydrochloride salt of AT-1015 free base. It has a role as a serotonergic antagonist and a platelet aggregation inhibitor. It contains an AT-1015(1+).

CAS Number190508-50-0
PubChem CID9805663
IUPAC Name1-formyl-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]piperidine-4-carboxamide;hydrochloride
Molecular FormulaC29H34ClN3O2
Molecular Weight492.0
Topological Polar Surface Area52.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity744
SMILES
C1CN(CCC1C(=O)NCCN2CCC(=C3C4=CC=CC=C4C=CC5=CC=CC=C53)CC2)C=O.Cl
InChI
InChI=1S/C29H33N3O2.ClH/c33-21-32-18-13-25(14-19-32)29(34)30-15-20-31-16-11-24(12-17-31)28-26-7-3-1-5-22(26)9-10-23-6-2-4-8-27(23)28;/h1-10,21,25H,11-20H2,(H,30,34);1H
InChIKey
YZHGXYNLMHGNJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AT-1015 anhydrous
CAS: 190508-50-0
CID: 9805663
Formula: C29H34ClN3O2
MW: 492.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass491.2339550
Monoisotopic Mass491.2339550
Topological Polar Surface Area52.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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