(5-((3-fluoro-4-methoxybenzyl)amino)-2-morpholinophenyl)(piperidin-1-yl)methanone

ID: ALA4763045

PubChem CID: 141764469

Max Phase: Preclinical

Molecular Formula: C24H30FN3O3

Molecular Weight: 427.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)N3CCCCC3)c2)cc1F

Standard InChI:  InChI=1S/C24H30FN3O3/c1-30-23-8-5-18(15-21(23)25)17-26-19-6-7-22(27-11-13-31-14-12-27)20(16-19)24(29)28-9-3-2-4-10-28/h5-8,15-16,26H,2-4,9-14,17H2,1H3

Standard InChI Key:  APSURJRVMYKBRX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.5989  -24.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8903  -25.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2325  -21.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2587  -24.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2661  -25.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9627  -23.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5603  -25.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5657  -26.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2753  -26.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9811  -26.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9774  -25.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763045

   ---

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: 427.52

Molecular Weight (Monoisotopic): 427.2271

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 54.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.85

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.76

Np Likeness Score: -1.81

References

1. Tian W,Guo J,Zhang Q,Fang S,Zhou R,Hu J,Wang M,Zhang Y,Guo JM,Chen Z,Zhu J,Zheng C.  (2021)  The discovery of novel small molecule allosteric activators of aldehyde dehydrogenase 2.,  212  [PMID:33383258] [10.1016/j.ejmech.2020.113119]

Source

Source(1):

• Scientific Literature