T440   Click here for help

GtoPdb Ligand ID: 12304

Compound class: Synthetic organic
Comment: T440 is a positive allosteric modulator of the M1 muscarinic acetylcholine receptor [1]. It induces M1-mediated intestinal contractions and defecation in in vivo animal models which suggests potential to provide relief from constipation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 102.68
Molecular weight 483.22
XLogP 2.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCCNC(=O)c1ccc(cc1F)Cc1cc2c(=O)n(cnc2c(c1C)C)[C@H]1CCOC[C@@H]1O
Isomeric SMILES Fc1cc(ccc1C(=O)NCCOC)Cc1cc2c(=O)n(cnc2c(c1C)C)[C@H]1CCOC[C@@H]1O
InChI InChI=1S/C26H30FN3O5/c1-15-16(2)24-20(26(33)30(14-29-24)22-6-8-35-13-23(22)31)12-18(15)10-17-4-5-19(21(27)11-17)25(32)28-7-9-34-3/h4-5,11-12,14,22-23,31H,6-10,13H2,1-3H3,(H,28,32)/t22-,23-/m0/s1
InChI Key SNQCVLJLRXRTTJ-GOTSBHOMSA-N
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Molecular structure representations generated using Open Babel