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NCL1

CAT: 0931-T86984-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86984-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1196119-03-5
Target
Histone Demethylase
Related Pathways
Chromatin/Epigenetic
Bioactivity
NCL1, a phenylcyclopropylamine (PCPA) -based Lysine-specific demethylase 1 (LSD1) inhibitor, selectively inhibits LSD1 over LSD2, with IC50 values of 2.5 μM for LSD1 and 26 μM for LSD2 [1].
Smiles
NC1C(C2=CC(OCC[C@H](NC(=O)C3=CC=CC=C3)C(NCC4=CC=CC=C4)=O)=CC=C2)C1
Molecular Formula
C27H29N3O3
Molecular Weight
443.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 44607264
CAS Number1196119-03-5
PubChem CID44607264
IUPAC NameN-[(2S)-4-[3-(2-aminocyclopropyl)phenoxy]-1-(benzylamino)-1-oxobutan-2-yl]benzamide
Molecular FormulaC27H29N3O3
Molecular Weight443.5
XLogP3.4
Topological Polar Surface Area93.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity630
SMILES
C1C(C1N)C2=CC(=CC=C2)OCC[C@@H](C(=O)NCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23?,24?,25-/m0/s1
InChIKey
DTPSXFMGMQOVTG-STEQJIOHSA-N
Chemical Structure
2D Structure
2D structure of CID 44607264
CAS: 1196119-03-5
CID: 44607264
Formula: C27H29N3O3
MW: 443.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass443.22089180
Monoisotopic Mass443.22089180
Topological Polar Surface Area93.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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