(E)-2-((1-benzylpiperidin-4-yl)methylene)-7,8-dimethoxy-2,3,4,5-tetrahydrobenzo[b]thiepine 1,1-dioxide

ID: ALA5199093

PubChem CID: 168292150

Max Phase: Preclinical

Molecular Formula: C25H31NO4S

Molecular Weight: 441.59

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)S(=O)(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)CCC2

Standard InChI:  InChI=1S/C25H31NO4S/c1-29-23-16-21-9-6-10-22(31(27,28)25(21)17-24(23)30-2)15-19-11-13-26(14-12-19)18-20-7-4-3-5-8-20/h3-5,7-8,15-17,19H,6,9-14,18H2,1-2H3/b22-15+

Standard InChI Key:  DZTBSOCBCFAKHY-PXLXIMEGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5199093

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.59

Molecular Weight (Monoisotopic): 441.1974

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.25

CX LogP: 4.19

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -0.55

References

1. Liu Y, Uras G, Onuwaje I, Li W, Yao H, Xu S, Li X, Li X, Phillips J, Allen S, Gong Q, Zhang H, Zhu Z, Liu J, Xu J..  (2022)  Novel inhibitors of AChE and Aβ aggregation with neuroprotective properties as lead compounds for the treatment of Alzheimer's disease.,  235  [PMID:35339839] [10.1016/j.ejmech.2022.114305]

Source

Source(1):

• Scientific Literature