N-[(1S)-1-[[(1S)-2-(2-aminoethylamino)-1-methyl-2-oxo-ethyl]carbamoyl]-2,2-dimethyl-propyl]-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide

ID: ALA5285968

Max Phase: Preclinical

Molecular Formula: C19H37N5O5

Molecular Weight: 415.54

Names and Identifiers

Canonical SMILES:  CC(C)CC(CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C

Standard InChI:  InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13?,15+/m0/s1

Standard InChI Key:  LMIQCBIEAHJAMZ-RMTCENKZSA-N

Molfile:  

 
     RDKit          2D

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    1.0718    4.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -4.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
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  4  6  1  0
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  6  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
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 11 13  1  0
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  7 17  1  0
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 17 19  1  0
 12 20  2  0
 12 21  1  0
 22 21  1  1
 22 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285968

   ---

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: 415.54

Molecular Weight (Monoisotopic): 415.2795

AlogP: -0.35

#Rotatable Bonds: 11

Polar Surface Area: 162.65

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.71

CX Basic pKa: 9.35

CX LogP: -1.35

CX LogD: -2.37

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.20

Np Likeness Score: 0.40

References

1. Shagufta, Ahmad I..  (2021)  The race to treat COVID-19: Potential therapeutic agents for the prevention and treatment of SARS-CoV-2.,  213  [PMID:33486200] [10.1016/j.ejmech.2021.113157]

Source

Source(1):

• Scientific Literature