LRE1   Click here for help

GtoPdb Ligand ID: 10023

Synonyms: RU-0204277
PDB Ligand
Compound class: Synthetic organic
Comment: LRE1 is a selective allosteric inhibitor of soluble adenylyl cyclase (sAC) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 83.28
Molecular weight 280.05
XLogP 2.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc(nc(n1)N)N(C1CC1)Cc1cccs1
Isomeric SMILES Clc1cc(nc(n1)N)N(C1CC1)Cc1cccs1
InChI InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
InChI Key PDWZXKSZLRVSEH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-chloro-N4-cyclopropyl-N4-(2-thienylmethyl)-2,4-pyrimidinediamine
Synonyms Click here for help
RU-0204277
Database Links Click here for help
CAS Registry No. 1252362-53-0
GtoPdb PubChem SID 381744887
RCSB PDB Ligand LRI
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UniChem Connectivity Search for chemical match using the InChIKey PDWZXKSZLRVSEH-UHFFFAOYSA-N