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PYCR1-IN-1

CAT: 0804-HY-126271-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-126271-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PYCR1-IN-1 (compound 4) is a pyrroline-5-carboxylate reductase 1 (PYCR1) inhibitor with an IC50 of 8.8 µM. PYCR1-IN-1 has anticancer effects[1].
CAS Number
709-85-3
UNSPSC
12352005
Hazard Statement
H302, H314, H335
Target
DNA/RNA Synthesis
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pycr1-in-1.html
Purity
99.79
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C#CCN(C)CC1=CC=C(Br)C=C1
Molecular Formula
C11H12BrN
Molecular Weight
238.13
Precautions
H302, H314, H335
References & Citations
[1]Kirsty Milne, et al. A fragment-like approach to PYCR1 inhibition. Bioorg Med Chem Lett. 2019 Sep 15;29 (18) :2626-2631.|[2]Forlani G, et al., Phenyl-substituted aminomethylene-bisphosphonates inhibit human P5C reductase and show antiproliferative activity against proline-hyperproducing tumour cells. J Enzyme Inhib Med Chem. 2021 Dec;36 (1) :1248-1257.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Pycr1-IN-1
CAS Number709-85-3
PubChem CID60670209
IUPAC NameN-[(4-bromophenyl)methyl]-N-methylprop-2-yn-1-amine
Molecular FormulaC11H12BrN
Molecular Weight238.12
XLogP2.6
Topological Polar Surface Area3.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity186
SMILES
CN(CC#C)CC1=CC=C(C=C1)Br
InChI
InChI=1S/C11H12BrN/c1-3-8-13(2)9-10-4-6-11(12)7-5-10/h1,4-7H,8-9H2,2H3
InChIKey
CZHICGIAKKAMAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pycr1-IN-1
CAS: 709-85-3
CID: 60670209
Formula: C11H12BrN
MW: 238.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.12
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass237.01531
Monoisotopic Mass237.01531
Topological Polar Surface Area3.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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