6-(cyclopropylmethoxy)-2-((1-(2,4-difluorobenzyl)-4-fluoropiperidin-4-yl)methyl)-5-methoxy-2,3-dihydro-1H-inden-1-one

ID: ALA4867225

PubChem CID: 164619299

Max Phase: Preclinical

Molecular Formula: C27H30F3NO3

Molecular Weight: 473.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCC1CC1)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3F)CC1)C2

Standard InChI:  InChI=1S/C27H30F3NO3/c1-33-24-11-19-10-20(26(32)22(19)13-25(24)34-16-17-2-3-17)14-27(30)6-8-31(9-7-27)15-18-4-5-21(28)12-23(18)29/h4-5,11-13,17,20H,2-3,6-10,14-16H2,1H3

Standard InChI Key:  NGPKWRDXYMQOPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.8819  -28.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1215  -28.8812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6465  -27.4458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 32 31  1  0
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 27 33  1  0
 29 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867225

   ---

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: 473.54

Molecular Weight (Monoisotopic): 473.2178

AlogP: 5.51

#Rotatable Bonds: 8

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.55

CX LogP: 4.70

CX LogD: 4.65

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -0.50

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