compound 1 [PMID: 31477924]

Ligand id: 10481

Name: compound 1 [PMID: 31477924]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 68.25
Molecular weight 433.12
XLogP 6.45
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Comments
Compound 1 is a discoidin domain receptor tyrosine kinase 1 (DDR1) inhibitor [1]. Its discovery/design was advanced using a deep learning model named generative tensorial reinforcement learning (GENTRL). Using GENTRL compound 1 was identified in only 21 days.
Database Links
GtoPdb PubChem SID 385612240
Search Google for chemical match using the InChIKey GDBAAUWGHRTFSE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GDBAAUWGHRTFSE
Search UniChem for chemical match using the InChIKey GDBAAUWGHRTFSE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GDBAAUWGHRTFSE