2-((4-fluoro-1-(4-fluorobenzyl)piperidin-4-yl)methyl)-6-methoxy-2,3-dihydro-1H-inden-1-one

ID: ALA4863729

PubChem CID: 164622175

Max Phase: Preclinical

Molecular Formula: C23H25F2NO2

Molecular Weight: 385.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2

Standard InChI:  InChI=1S/C23H25F2NO2/c1-28-20-7-4-17-12-18(22(27)21(17)13-20)14-23(25)8-10-26(11-9-23)15-16-2-5-19(24)6-3-16/h2-7,13,18H,8-12,14-15H2,1H3

Standard InChI Key:  XFZXTJYHHBDNFG-UHFFFAOYSA-N

Molfile:  

 
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   26.2186  -14.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9336  -15.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2655  -17.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6796  -17.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7307  -19.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1463  -18.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.9709  -18.6863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863729

   ---

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: 385.45

Molecular Weight (Monoisotopic): 385.1853

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.35

CX LogP: 3.94

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -0.36

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