ID: ALA4749507

Max Phase: Preclinical

Molecular Formula: C18H28N2O3

Molecular Weight: 320.43

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC(=O)NC1=C2CCC[N+]3([O-])CCC[C@]4(O)[C@H](C1)C[C@@H](C)C[C@]243

Standard InChI:  InChI=1S/C18H28N2O3/c1-12-9-14-10-16(19-13(2)21)15-5-3-7-20(23)8-4-6-18(14,22)17(15,20)11-12/h12,14,22H,3-11H2,1-2H3,(H,19,21)/t12-,14+,17+,18+,20?/m1/s1

Standard InChI Key:  OAWITTWRVWHOFK-ZMDDYQIESA-N

Associated Targets(non-human)

Acetylcholinesterase 1035 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 320.43Molecular Weight (Monoisotopic): 320.2100AlogP: 2.20#Rotatable Bonds: 1
Polar Surface Area: 72.39Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.59CX Basic pKa: 2.97CX LogP: -0.53CX LogD: -0.53
Aromatic Rings: 0Heavy Atoms: 23QED Weighted: 0.57Np Likeness Score: 1.35

References

1. Zhu X,Xia D,Zhou Z,Xie S,Shi Z,Chen G,Wang L,Pan K.  (2020)  Lycosquarrines A-R, Lycopodium Alkaloids from Phlegmariurus squarrosus.,  83  (10): [PMID:32941036] [10.1021/acs.jnatprod.9b00815]

Source