ID: ALA1160145

Max Phase: Preclinical

Molecular Formula: C17H23NO6S

Molecular Weight: 279.41

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C(=O)OC1CC2CCC(C1)N2C)c1cccs1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C15H21NO2S.C2H2O4/c1-10(14-4-3-7-19-14)15(17)18-13-8-11-5-6-12(9-13)16(11)2;3-1(4)2(5)6/h3-4,7,10-13H,5-6,8-9H2,1-2H3;(H,3,4)(H,5,6)

Standard InChI Key:  NCAOXIHMXWWSRK-UHFFFAOYSA-N

Associated Targets(non-human)

Muscarinic acetylcholine receptor 91 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 279.41Molecular Weight (Monoisotopic): 279.1293AlogP: 3.02#Rotatable Bonds: 3
Polar Surface Area: 29.54Molecular Species: BASEHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.39CX LogP: 2.76CX LogD: 0.79
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.80Np Likeness Score: -0.15

References

1. Gualtieri F, Conti G, Dei S, Giovannoni MP, Nannucci F, Romanelli MN, Scapecchi S, Teodori E, Fanfani L, Ghelardini C..  (1994)  Presynaptic cholinergic modulators as potent cognition enhancers and analgesic drugs. 1. Tropic and 2-phenylpropionic acid esters.,  37  (11): [PMID:8201605] [10.1021/jm00037a022]

Source