NCATS-SM3710   Click here for help

GtoPdb Ligand ID: 11822

Antimalarial Ligand
Compound class: Synthetic organic
Comment: NCATS-SM3710 is a torin 2 derivative, with potent antimalarial activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 63.47
Molecular weight 465.12
XLogP 6.82
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)c1ccc2c(c1)c1c(cn2)ccc(=O)n1c1ccc(cc1)C(=O)NC1CC1
Isomeric SMILES Clc1ccc(cc1)c1ccc2ncc3c(n(c(=O)cc3)c3ccc(cc3)C(=O)NC3CC3)c2c1
InChI InChI=1S/C28H20ClN3O2/c29-21-7-1-17(2-8-21)19-5-13-25-24(15-19)27-20(16-30-25)6-14-26(33)32(27)23-11-3-18(4-12-23)28(34)31-22-9-10-22/h1-8,11-16,22H,9-10H2,(H,31,34)
InChI Key VPSFQPBONOUNSO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Database Links Click here for help
PubChem CID 134438151
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