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

ID: ALA4780213

PubChem CID: 141764496

Max Phase: Preclinical

Molecular Formula: C24H30FN3O3

Molecular Weight: 427.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)NCC3CCC3)c2)cc1F

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

Standard InChI Key:  WMYCONBHLWIYEO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.5231  -18.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3980  -19.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1076  -19.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1048  -18.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3962  -17.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6899  -19.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6911  -18.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9826  -19.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2758  -19.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9848  -17.9941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8110  -17.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2268  -17.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9363  -18.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6396  -17.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6322  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9157  -16.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2153  -17.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3366  -16.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0405  -17.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7427  -16.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7422  -15.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0332  -15.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3248  -15.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3510  -18.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3583  -19.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0549  -17.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0697  -19.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0771  -20.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5044  -20.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0874  -21.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6600  -20.9630    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
  4  5  2  0
  5  7  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
  4 11  1  0
 11  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780213

   ---

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: 3.81

#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: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -1.72

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