quinazolin-4(3H) derivative 36   Click here for help

GtoPdb Ligand ID: 12554

Synonyms: compound 36 [PMID: 30629441] | TRPV4 agonist 36
PDB Ligand
Compound class: Synthetic organic
Comment: This compound (as the HCl salt) is reported as a transient receptor potential vanilloid 4 (TRPV4) agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 48.38
Molecular weight 448.47
XLogP 2.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)C2=NC3=C(C=CC=C3C(=O)N2C4=CC=C(C=C4)OC5=CC=C(C=C5)F)F
Isomeric SMILES O=C1C=2C=CC=C(F)C2N=C(N3CCN(C)CC3)N1C4=CC=C(OC5=CC=C(F)C=C5)C=C4
InChI InChI=1S/C25H22F2N4O2/c1-29-13-15-30(16-14-29)25-28-23-21(3-2-4-22(23)27)24(32)31(25)18-7-11-20(12-8-18)33-19-9-5-17(26)6-10-19/h2-12H,13-16H2,1H3
InChI Key NUGPMKZYSBKNPU-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel