N-ethyl-5-((3-fluoro-4-methoxybenzyl)amino)-2-morpholinobenzamide

ID: ALA4756636

PubChem CID: 141764498

Max Phase: Preclinical

Molecular Formula: C21H26FN3O3

Molecular Weight: 387.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1cc(NCc2ccc(OC)c(F)c2)ccc1N1CCOCC1

Standard InChI:  InChI=1S/C21H26FN3O3/c1-3-23-21(26)17-13-16(5-6-19(17)25-8-10-28-11-9-25)24-14-15-4-7-20(27-2)18(22)12-15/h4-7,12-13,24H,3,8-11,14H2,1-2H3,(H,23,26)

Standard InChI Key:  ZXTQSMPJDPHINU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.4265  -14.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362  -13.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334  -12.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247  -12.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197  -12.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112  -14.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044  -13.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134  -12.4224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395  -12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554  -12.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648  -12.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681  -12.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608  -11.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443  -11.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439  -11.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651  -11.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691  -11.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713  -11.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707  -10.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618   -9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534  -10.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795  -12.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869  -13.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0835  -12.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983  -14.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023  -13.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
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  6  7  2  0
  6  8  1  0
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  7 10  1  0
  4 11  1  0
 11  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
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 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756636

   ---

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: 387.46

Molecular Weight (Monoisotopic): 387.1958

AlogP: 3.03

#Rotatable Bonds: 7

Polar Surface Area: 62.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.86

CX LogP: 2.48

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.96

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