N1-(1-((1-amino-1-oxopropan-2-yl)amino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutylsuccinamide

ID: ALA5277567

Max Phase: Preclinical

Molecular Formula: C24H32N4O5

Molecular Weight: 456.54

Names and Identifiers

Canonical SMILES:  CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(N)=O

Standard InChI:  InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)

Standard InChI Key:  CRCPLBFLOSEABN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.9116    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    2.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    1.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 22 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277567

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.54

Molecular Weight (Monoisotopic): 456.2373

AlogP: 1.41

#Rotatable Bonds: 11

Polar Surface Area: 150.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.90

CX Basic pKa: ┄

CX LogP: 1.28

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: 0.05

References

1. Xiu S, Dick A, Ju H, Mirzaie S, Abdi F, Cocklin S, Zhan P, Liu X..  (2020)  Inhibitors of SARS-CoV-2 Entry: Current and Future Opportunities.,  63  (21.0): [PMID:32539378] [10.1021/acs.jmedchem.0c00502]

Source

Source(1):

• Scientific Literature