N-(cyclopropylmethyl)-2-(4,4-difluoropiperidin-1-yl)-5-((3-fluoro-4-methoxybenzyl)amino)benzamide

ID: ALA4744280

PubChem CID: 141764470

Max Phase: Preclinical

Molecular Formula: C24H28F3N3O2

Molecular Weight: 447.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2ccc(N3CCC(F)(F)CC3)c(C(=O)NCC3CC3)c2)cc1F

Standard InChI:  InChI=1S/C24H28F3N3O2/c1-32-22-7-4-17(12-20(22)25)15-28-18-5-6-21(30-10-8-24(26,27)9-11-30)19(13-18)23(31)29-14-16-2-3-16/h4-7,12-13,16,28H,2-3,8-11,14-15H2,1H3,(H,29,31)

Standard InChI Key:  UWQBNVPEICLXOV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   18.4736   -7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.5188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8776   -6.8138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8047  -12.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2506  -10.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255  -11.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8352  -10.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8324  -10.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237   -9.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175  -10.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4187  -10.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102  -11.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0034  -10.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124   -9.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9544   -9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638   -9.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3671   -9.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3598   -8.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6432   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429   -8.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0785   -9.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0859  -10.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7825   -9.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7973  -11.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4083  -12.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2254  -12.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0641   -8.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7755   -8.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4777   -8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610   -7.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0527   -7.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
 10  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 11 14  1  0
  8 15  1  0
 15  5  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25  4  1  0
 26  4  1  0
 27 26  1  0
  4 27  1  0
 19 28  1  0
 28 29  1  0
 28 32  1  0
 29 30  1  0
 30  1  1  0
  1 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744280

   ---

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: 447.50

Molecular Weight (Monoisotopic): 447.2134

AlogP: 4.82

#Rotatable Bonds: 8

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.12

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.43

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