5-((3-fluoro-4-methoxybenzyl)amino)-2-morpholino-N-neopentylbenzamide

ID: ALA4777417

PubChem CID: 162643040

Max Phase: Preclinical

Molecular Formula: C24H32FN3O3

Molecular Weight: 429.54

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H32FN3O3/c1-24(2,3)16-27-23(29)19-14-18(6-7-21(19)28-9-11-31-12-10-28)26-15-17-5-8-22(30-4)20(25)13-17/h5-8,13-14,26H,9-12,15-16H2,1-4H3,(H,27,29)

Standard InChI Key:  BSXAMZUBINWBJR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.3346  -19.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6793  -16.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6788  -16.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9698  -15.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2614  -16.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2876  -18.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949  -19.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9915  -18.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0063  -19.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777417

   ---

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: 429.54

Molecular Weight (Monoisotopic): 429.2428

AlogP: 4.06

#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: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -1.86

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