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2-{3-[1-(7-{1,1-Dimethyl-1-[4-(4,5-dihydroisoxazol-3-yloxy)but-2-ynyl]ammonium}heptyl)-1,1-dimethylammonio]propyl}isoindoline-1,3-dione dibromide

ID: ALA3121475

Chembl Id: CHEMBL3121475

PubChem CID: 76328901

Max Phase: Preclinical

Molecular Formula: C29H44Br2N4O4

Molecular Weight: 512.70

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]

Standard InChI:  InChI=1S/C29H44N4O4.2BrH/c1-32(2,21-12-13-23-36-27-17-24-37-30-27)19-10-6-5-7-11-20-33(3,4)22-14-18-31-28(34)25-15-8-9-16-26(25)29(31)35;;/h8-9,15-16H,5-7,10-11,14,17-24H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  IEQWLCPCYRLINB-UHFFFAOYSA-L

Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Tclin Butyrylcholinesterase (7174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GPM2 Muscarinic receptor 2 (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrne Acetylcholine receptor protein epsilon chain (41 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Cholinesterase (8742 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ache Acetylcholinesterase (12221 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

Calculated Properties

Molecular Weight: 512.70Molecular Weight (Monoisotopic): 512.3352AlogP: 3.53#Rotatable Bonds: 14
Polar Surface Area: 68.20Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.75CX LogP: -4.88CX LogD: -4.88
Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.17Np Likeness Score: -0.23

References

1. Matera C, Flammini L, Quadri M, Vivo V, Ballabeni V, Holzgrabe U, Mohr K, De Amici M, Barocelli E, Bertoni S, Dallanoce C..  (2014)  Bis(ammonio)alkane-type agonists of muscarinic acetylcholine receptors: synthesis, in vitro functional characterization, and in vivo evaluation of their analgesic activity.,  75  [PMID:24534538] [10.1016/j.ejmech.2014.01.032]
2. Messerer R, Dallanoce C, Matera C, Wehle S, Flammini L, Chirinda B, Bock A, Irmen M, Tränkle C, Barocelli E, Decker M, Sotriffer C, De Amici M, Holzgrabe U..  (2017)  Novel bipharmacophoric inhibitors of the cholinesterases with affinity to the muscarinic receptors M1 and M2.,  (6): [PMID:30108847] [10.1039/C7MD00149E]

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