PYCR1-IN-1 (compound 4) is a pyrroline-5-carboxylate reductase 1 (PYCR1) inhibitor (antagonist) with IC50 of 8.8 µM. PYCR1-IN-1 has anti-cancer effect.

Physicochemical Properties

Molecular Formula	C11H12NBR
Molecular Weight	238.124
Exact Mass	237.015
CAS #	709-85-3
PubChem CID	60670209
Appearance	Colorless to light yellow liquid（Density：1.330±0.06 g/cm3）
LogP	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	13
Complexity	186
Defined Atom Stereocenter Count	0
InChi Key	CZHICGIAKKAMAP-UHFFFAOYSA-N
InChi Code	InChI=1S/C11H12BrN/c1-3-8-13(2)9-10-4-6-11(12)7-5-10/h1,4-7H,8-9H2,2H3
Chemical Name	N-[(4-bromophenyl)methyl]-N-methylprop-2-yn-1-amine
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	IC50: 8.8 µM (PYCR1)[1]
References	[1]. A fragment-like approach to PYCR1 inhibition. Bioorg Med Chem Lett. 2019 Sep 15;29(18):2626-2631.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (419.96 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (10.50 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.1996 mL	20.9978 mL	41.9956 mL
	5 mM	0.8399 mL	4.1996 mL	8.3991 mL
	10 mM	0.4200 mL	2.0998 mL	4.1996 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.