compound 1 [PMID: 31477924]   

GtoPdb Ligand ID: 10481

Compound class: Synthetic organic
Comment: 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.
2D Structure
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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
SMILES / InChI / InChIKey
Canonical SMILES Cc1ccc2c(c1C#Cc1cnc3n1nccc3)onc2Nc1cccc(c1)C(F)(F)F
Isomeric SMILES Cc1ccc2c(c1C#Cc1cnc3n1nccc3)onc2Nc1cccc(c1)C(F)(F)F
InChI InChI=1S/C23H14F3N5O/c1-14-7-9-19-21(18(14)10-8-17-13-27-20-6-3-11-28-31(17)20)32-30-22(19)29-16-5-2-4-15(12-16)23(24,25)26/h2-7,9,11-13H,1H3,(H,29,30)
InChI Key GDBAAUWGHRTFSE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Database Links
GtoPdb PubChem SID 385612240
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