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
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.
Database Links
GtoPdb PubChem SID 178103603
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