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

ID: ALA4764975

PubChem CID: 141764468

Max Phase: Preclinical

Molecular Formula: C23H29F2N3O3

Molecular Weight: 433.50

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H29F2N3O3/c1-23(2,25)15-27-22(29)18-13-17(5-6-20(18)28-8-10-31-11-9-28)26-14-16-4-7-21(30-3)19(24)12-16/h4-7,12-13,26H,8-11,14-15H2,1-3H3,(H,27,29)

Standard InChI Key:  IHGCHMYZMFKMFG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.9863  -26.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4020  -27.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8042  -26.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4323  -24.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3072  -26.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0168  -25.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0140  -24.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3054  -24.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5991  -25.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6004  -24.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8918  -26.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1850  -25.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8940  -24.5234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.7202  -24.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1360  -24.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8455  -24.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5488  -24.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5414  -23.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8249  -23.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1245  -23.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2458  -23.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9497  -23.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6519  -23.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6514  -22.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9424  -22.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2340  -22.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2602  -24.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2675  -25.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9641  -24.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9789  -26.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2823  -27.3407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  9  5  1  0
  5  6  2  0
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  9 11  1  0
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  7 14  1  0
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  4 15  1  0
 15 16  2  0
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 17 18  2  0
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 19 20  2  0
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 18 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30  1  1  0
  1 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764975

   ---

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: 433.50

Molecular Weight (Monoisotopic): 433.2177

AlogP: 3.76

#Rotatable Bonds: 8

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: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -1.77

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