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MedKoo Cat#: 555554 | Name: SHR1653
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

SHR1653 is a highly potent and selective oxytocin receptor (OTR) antagonist with improved blood-brain barrier penetration, which might be beneficial for the treatment of CNS-related PE.

Chemical Structure

SHR1653
CAS#2231770-73-1

Theoretical Analysis

MedKoo Cat#: 555554

Name: SHR1653

CAS#: 2231770-73-1

Chemical Formula: C21H21ClFN5O2

Exact Mass: 429.1368

Molecular Weight: 429.88

Elemental Analysis: C, 58.67; H, 4.92; Cl, 8.25; F, 4.42; N, 16.29; O, 7.44

Price and Availability

Size Price Availability Quantity
50mg USD 750.00 2 Weeks
100mg USD 1,250.00 2 Weeks
200mg USD 1,950.00 2 Weeks
500mg USD 2,650.00 2 Weeks
1g USD 3,650.00 2 Weeks
2g USD 6,550.00 2 Weeks
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Related CAS #
2231770-73-1
Synonym
SHR1653; SHR-1653; SHR 1653;
IUPAC/Chemical Name
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-(5-(methoxymethyl)-4-(6-methoxypyridin-3-yl)-4H-1,2,4-triazol-3-yl)-3-azabicyclo[3.1.0]hexane
InChi Key
UYKVJQCPBDDIFD-ZSEKCTLFSA-N
InChi Code
InChI=1S/C21H21ClFN5O2/c1-29-11-18-25-26-20(28(18)15-4-6-19(30-2)24-9-15)27-10-13-8-21(13,12-27)16-5-3-14(23)7-17(16)22/h3-7,9,13H,8,10-12H2,1-2H3/t13-,21-/m0/s1
SMILES Code
[H][C@]([C@@]1(C2=CC=C(C=C2Cl)F)C3)(C1)CN3C4=NN=C(N4C5=CC=C(N=C5)OC)COC
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info
Product Data
Product Data
Instruction
View handling instruction
Biological target:
SHR1653 is a highly potent, selective and brain penetrated OTR antagonist, with an IC50 of 15 nM for hOTR.
In vitro activity:
To be determined
In vivo activity:
SHR1653 exhibited excellent selectivity over V1AR, V1BR, and V2R. SHR1653 had a favorable pharmacokinetic profile across species, as well as robust in vivo efficacy in a rat uterine contraction model. SHR1653 exhibited excellent blood-brain barrier penetration, which might be beneficial for the treatment of CNS-related PE. Reference: ACS Med Chem Lett. 2019 May 29;10(6):996-1001. https://pubmed.ncbi.nlm.nih.gov/31223461/
Solvent mg/mL mM comments
Solubility
DMSO 100.0 232.62
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 429.88 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
1. Li X, Zhang Z, Chen Y, Wan H, Sun J, Wang B, Feng B, Hu B, Shi X, Feng J, Zhang L, He F, Bai C, Zhang L, Tao W. Discovery of SHR1653, a Highly Potent and Selective OTR Antagonist with Improved Blood-Brain Barrier Penetration. ACS Med Chem Lett. 2019 May 29;10(6):996-1001. doi: 10.1021/acsmedchemlett.9b00186. PMID: 31223461; PMCID: PMC6580551.
In vitro protocol:
To be determined
In vivo protocol:
1. Li X, Zhang Z, Chen Y, Wan H, Sun J, Wang B, Feng B, Hu B, Shi X, Feng J, Zhang L, He F, Bai C, Zhang L, Tao W. Discovery of SHR1653, a Highly Potent and Selective OTR Antagonist with Improved Blood-Brain Barrier Penetration. ACS Med Chem Lett. 2019 May 29;10(6):996-1001. doi: 10.1021/acsmedchemlett.9b00186. PMID: 31223461; PMCID: PMC6580551.
Discovery of SHR1653, a Highly Potent and Selective OTR Antagonist with Improved Blood–Brain Barrier Penetration Xin Li*Zhigao ZhangYang ChenHong WanJiakang SunBin WangBingqiang FengBing HuXingxing ShiJun FengLei ZhangFeng HeChang BaiLianshan ZhangWeikang Tao

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