2-((4-fluoro-1-(3-methylbenzyl)piperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

ID: ALA4863392

PubChem CID: 74539301

Max Phase: Preclinical

Molecular Formula: C25H30FNO3

Molecular Weight: 411.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cccc(C)c3)CC1)C2

Standard InChI:  InChI=1S/C25H30FNO3/c1-17-5-4-6-18(11-17)16-27-9-7-25(26,8-10-27)15-20-12-19-13-22(29-2)23(30-3)14-21(19)24(20)28/h4-6,11,13-14,20H,7-10,12,15-16H2,1-3H3

Standard InChI Key:  ONKQJQYSQIOVNL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.9067  -18.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9078  -20.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1943  -20.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -18.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0952  -18.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1496  -21.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5588  -21.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3842  -21.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7986  -21.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5709  -20.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1526  -19.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7442  -20.4085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7941  -22.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6191  -22.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0268  -23.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8509  -23.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2666  -22.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8522  -21.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0294  -21.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591  -21.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 24 25  2  0
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 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863392

   2-[[4-Fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 411.52

Molecular Weight (Monoisotopic): 411.2210

AlogP: 4.76

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.15

CX LogP: 4.15

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.21

References

1. Zhou Y, Fu Y, Yin W, Li J, Wang W, Bai F, Xu S, Gong Q, Peng T, Hong Y, Zhang D, Zhang D, Liu Q, Xu Y, Xu HE, Zhang H, Jiang H, Liu H..  (2021)  Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.,  64  (4.0): [PMID:33570950] [10.1021/acs.jmedchem.0c01863]

Source

Source(1):

• Scientific Literature