Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

5-Methoxy-6-(2-(piperidin-1-yl)ethoxy)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-inden-1-one

ID: ALA5193506

Chembl Id: CHEMBL5193506

PubChem CID: 164517091

Max Phase: Preclinical

Molecular Formula: C23H28N2O3

Molecular Weight: 380.49

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1cccnc1)C2

Standard InChI:  InChI=1S/C23H28N2O3/c1-27-21-14-18-13-19(12-17-6-5-7-24-16-17)23(26)20(18)15-22(21)28-11-10-25-8-3-2-4-9-25/h5-7,14-16,19H,2-4,8-13H2,1H3

Standard InChI Key:  OUWASZTUNZDMFL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5193506

    ---

Associated Targets(Human)

PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE1A Tclin Phosphodiesterase 1A (251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE3B Tclin Phosphodiesterase 3B (312 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE7A Tclin Phosphodiesterase 7A (1104 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE8A Tclin Phosphodiesterase 8A (260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ache Acetylcholinesterase (12221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Cholinesterase (8742 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-12 (7051 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BV-2 (3710 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 380.49Molecular Weight (Monoisotopic): 380.2100AlogP: 3.55#Rotatable Bonds: 7
Polar Surface Area: 51.66Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.62CX LogP: 3.29CX LogD: 2.87
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.74Np Likeness Score: -0.20

References

1. Liu J, Liu L, Zheng L, Feng KW, Wang HT, Xu JP, Zhou ZZ..  (2022)  Discovery of novel 2,3-dihydro-1H-inden-1-ones as dual PDE4/AChE inhibitors with more potency against neuroinflammation for the treatment of Alzheimer's disease.,  238  [PMID:35689855] [10.1016/j.ejmech.2022.114503]

Source