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SRD5A1-IN-1

CAT: 0804-HY-152094-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-152094-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SRD5A1-IN-1 (Compound 4) is a competitive and covalent steroid 5α-reductase type 1 (SRD5A1) inhibitor with an IC50 of 1.44 µM. SRD5A1-IN-1 modulates SRD5A1 function, leading to a lower level of dihydrotestosterone (DHT) production and SRD5A1 protein suppression[1].
CAS Number
2279077-93-7
UNSPSC
12352005
Target
5 alpha Reductase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/srd5a1-in-1.html
Purity
99.82
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)/C=C/C2=CC(O)=C(C=C2)O
Molecular Formula
C17H11F6NO3
Molecular Weight
391.26
References & Citations
[1]Lin A C K, et al. Caffeic acid N-[3, 5-bis (trifluoromethyl) phenyl] amide as a non-steroidal inhibitor for steroid 5α-reductase type 1 using a human keratinocyte cell-based assay and molecular dynamics. Scientific Reports, 2022, 12 (1) : 1-20.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Srd5A1-IN-1
CAS Number2279077-93-7
PubChem CID166642375
IUPAC Name(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
Molecular FormulaC17H11F6NO3
Molecular Weight391.26
XLogP4.2
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity526
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O)O
InChI
InChI=1S/C17H11F6NO3/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)24-15(27)4-2-9-1-3-13(25)14(26)5-9/h1-8,25-26H,(H,24,27)/b4-2+
InChIKey
VYSOCZLQZPSHHE-DUXPYHPUSA-N
Chemical Structure
2D Structure
2D structure of Srd5A1-IN-1
CAS: 2279077-93-7
CID: 166642375
Formula: C17H11F6NO3
MW: 391.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.26
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass391.06431219
Monoisotopic Mass391.06431219
Topological Polar Surface Area69.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity526
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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