3-((2S,5S)-5-Methyl-3,6-dioxopiperazin-2-yl)propanamide

ID: ALA4475909

Cas Number: 268221-76-7

PubChem CID: 9209568

Product Number: C348344, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H13N3O3

Molecular Weight: 199.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C8H13N3O3/c1-4-7(13)11-5(8(14)10-4)2-3-6(9)12/h4-5H,2-3H2,1H3,(H2,9,12)(H,10,14)(H,11,13)/t4-,5-/m0/s1

Standard InChI Key:  PNSKRAHOHQWAAN-WHFBIAKZSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   37.4463   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4463   -4.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1516   -4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8569   -4.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8569   -3.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1516   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1516   -2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1516   -5.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5640   -4.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7374   -2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2723   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9794   -4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6877   -4.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9782   -5.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  3  8  2  0
  4  9  1  1
  1 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475909

   Cyclo(-Ala-Gln)

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: 199.21

Molecular Weight (Monoisotopic): 199.0957

AlogP: -1.74

#Rotatable Bonds: 3

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.82

CX Basic pKa: ┄

CX LogP: -2.23

CX LogD: -2.23

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.50

Np Likeness Score: 1.19

References

1. Simon G, Bérubé C, Voyer N, Grenier D..  (2019)  Anti-biofilm and anti-adherence properties of novel cyclic dipeptides against oral pathogens.,  27  (12): [PMID:30528685] [10.1016/j.bmc.2018.11.042]

Source

Source(1):

• Scientific Literature