ID: ALA395280

Max Phase: Preclinical

Molecular Formula: C15H18N2O

Molecular Weight: 242.32

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2

Standard InChI:  InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1

Standard InChI Key:  ZRJBHWIHUMBLCN-YQEJDHNASA-N

Associated Targets(Human)

Acetylcholinesterase 18204 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Acetyl-CoA acetyltransferase, mitochondrial 21 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serotonin 1a (5-HT1a) receptor 14969 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Butyrylcholinesterase 7174 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glycogen synthase kinase-3 beta 11785 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histone deacetylase 6 20808 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Acetylcholinesterase 2577 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Butyrylcholinesterase 745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SARS-CoV-2 38078 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Replicase polyprotein 1ab 11336 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Acetylcholinesterase 12221 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cholinesterase 13 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rattus norvegicus 775804 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Acetylcholinesterase 1035 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cholinesterase 8742 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: 242.32Molecular Weight (Monoisotopic): 242.1419AlogP: 2.00#Rotatable Bonds: 0
Polar Surface Area: 58.88Molecular Species: BASEHBA: 2HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.11CX Basic pKa: 9.09CX LogP: 0.62CX LogD: -1.07
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.68Np Likeness Score: 2.32

References

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