5-((3-fluoro-4-methoxybenzyl)amino)-N-((1-hydroxycyclopropyl)methyl)-2-morpholinobenzamide

ID: ALA4760066

PubChem CID: 141764491

Max Phase: Preclinical

Molecular Formula: C23H28FN3O4

Molecular Weight: 429.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)NCC3(O)CC3)c2)cc1F

Standard InChI:  InChI=1S/C23H28FN3O4/c1-30-21-5-2-16(12-19(21)24)14-25-17-3-4-20(27-8-10-31-11-9-27)18(13-17)22(28)26-15-23(29)6-7-23/h2-5,12-13,25,29H,6-11,14-15H2,1H3,(H,26,28)

Standard InChI Key:  WMIVOZPBNLICKK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.6882   -1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -4.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010   -3.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3191   -5.9988    0.0000 O   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:

   

   ALA4760066

   ---

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: 429.49

Molecular Weight (Monoisotopic): 429.2064

AlogP: 2.54

#Rotatable Bonds: 8

Polar Surface Area: 83.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.86

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.50

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