SC 51089 free base

CAT: 0931-T72513-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T72513-01Size:100 mg

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

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CAS Number

146033-03-6

Target

Others, Prostaglandin Receptor

Related Pathways

GPCR/G Protein, Others, Immunology/Inflammation

Bioactivity

SC 51089 free base is a selective antagonist of the prostaglandin E2 EP1 receptor, demonstrating neuroprotective activity. It exhibits binding affinities (Kis) of 1.3 μM for EP1, 11.2 μM for TP, 17.5 μM for EP3, and 61.1 μM for FP receptors.

Smiles

C(NNC(CCC=1C=CN=CC1)=O)(=O)N2C=3C(OC=4C(C2)=CC=CC4)=CC=C(Cl)C3

Molecular Formula

C22H19ClN4O3

Molecular Weight

422.86

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

SC 51089 (free base)

CAS Number	146033-03-6
PubChem CID	132749
IUPAC Name	3-chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
Molecular Formula	C22H19ClN4O3
Molecular Weight	422.9
XLogP	3.2
Topological Polar Surface Area	83.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	601

SMILES

C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCC4=CC=NC=C4)C=C(C=C3)Cl

InChI

InChI=1S/C22H19ClN4O3/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29)

InChIKey

XDJPQOUDGROSEU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 146033-03-6

CID: 132749

Formula: C22H19ClN4O3

MW: 422.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	422.9
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	422.1145682
Monoisotopic Mass	422.1145682
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	601
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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