A-804598

CAT: 0957-S8725-02Size: 100 mgDry Ice: YesHazardous: No

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CAT#:0957-S8725-02Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

A-804598 is a selective P2X7R antagonist with high affinity at rat (IC50 = 10 nM), mouse (IC50 = 9 nM) and human (IC50 = 11 nM) P2X7 receptors.

CAS Number

1125758-85-1

Target

P2 Receptor

Activity

Neuronal Signaling

Molecular Formula

C19H17N5

Storage Conditions

2 years -80 in solvent

Chemical Information

A804598

CAS Number	1125758-85-1
PubChem CID	53325874
IUPAC Name	1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine
Molecular Formula	C19H17N5
Molecular Weight	315.4
XLogP	4
Topological Polar Surface Area	73.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	473

SMILES

C[C@@H](C1=CC=CC=C1)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3

InChI

InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1

InChIKey

PQYCRDPLPKGSME-AWEZNQCLSA-N

Chemical Structure

2D Structure

CAS: 1125758-85-1

CID: 53325874

Formula: C19H17N5

MW: 315.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	315.4
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	315.14839556
Monoisotopic Mass	315.14839556
Topological Polar Surface Area	73.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	473
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes