ID: ALA3087952

Max Phase: Preclinical

Molecular Formula: C28H35N2O3+

Molecular Weight: 447.60

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1

Standard InChI:  InChI=1S/C28H35N2O3/c31-27(28(22-9-3-4-10-22)15-7-1-2-8-16-28)33-25-19-30(17-13-21(25)14-18-30)20-26-29-23-11-5-6-12-24(23)32-26/h3-6,9,11-12,21,25H,1-2,7-8,10,13-20H2/q+1/t21?,25-,30?/m0/s1

Standard InChI Key:  RTDHONVBKUIQIL-NRFUFCHMSA-N

Associated Targets(Human)

Liver microsome 8277 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Muscarinic acetylcholine receptor M3 7750 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cavia porcellus 23802 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Muscarinic acetylcholine receptor M3 1154 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: 447.60Molecular Weight (Monoisotopic): 447.2642AlogP: 5.71#Rotatable Bonds: 5
Polar Surface Area: 52.33Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 0.78CX LogD: 0.78
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.33Np Likeness Score: 0.40

References

1. Mete A, Bowers K, Bull RJ, Coope H, Donald DK, Escott KJ, Ford R, Grime K, Mather A, Ray NC, Russell V..  (2013)  The design of a novel series of muscarinic receptor antagonists leading to AZD8683, a potential inhaled treatment for COPD.,  23  (23): [PMID:24144851] [10.1016/j.bmcl.2013.09.092]

Source