NCL-1   Click here for help

GtoPdb Ligand ID: 7024

Compound class: Synthetic organic
Comment: This is the 1S, 2R optical isomer of NCL-1. This isomer is more biologically active than the 1R, 2S isomer [2].

Histone demethylation by KDM1A is suggested to be associated with some cancers and herpes simplex infection [1,3]. So, KDM1A inhibitors are of interest both as investigational tools and potential disease modifiers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 93.45
Molecular weight 443.22
XLogP 3.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(NC(=O)c1ccccc1)CCOc1cccc(c1)C1CC1N)NCc1ccccc1
Isomeric SMILES O=C([C@H](NC(=O)c1ccccc1)CCOc1cccc(c1)[C@@H]1C[C@H]1N)NCc1ccccc1
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
InChI Key DTPSXFMGMQOVTG-ISJGIBHGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-4-{3-[(1S,2R)-2-aminocyclopropyl]phenoxy}-N-benzyl-2-(phenylformamido)butanamide
Database Links Click here for help
GtoPdb PubChem SID 178103603
PubChem CID 73755256
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