NCL-1

Ligand id: 7024

Name: NCL-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 93.45
Molecular weight 443.22
XLogP 6.68
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R)-4-{3-[(1S,2R)-2-aminocyclopropyl]phenoxy}-N-benzyl-2-(phenylformamido)butanamide
Database Links
PubChem CID 73755256
Search Google for chemical match using the InChIKey DTPSXFMGMQOVTG-ISJGIBHGSA-N
Search Google for chemicals with the same backbone DTPSXFMGMQOVTG
Search UniChem for chemical match using the InChIKey DTPSXFMGMQOVTG-ISJGIBHGSA-N
Search UniChem for chemicals with the same backbone DTPSXFMGMQOVTG
Comments
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.