(5aR,10aS)-Octahydrodipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

ID: ALA4464416

PubChem CID: 6542165

Max Phase: Preclinical

Molecular Formula: C10H14N2O2

Molecular Weight: 194.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1[C@@H]2CCCN2C(=O)[C@H]2CCCN12

Standard InChI:  InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2/t7-,8+

Standard InChI Key:  BKASXWPLSXFART-OCAPTIKFSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   19.7896   -9.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7896   -7.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7896   -6.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7896  -10.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0843   -8.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0798   -8.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3013   -7.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8245   -8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3086   -9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4949   -8.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4993   -8.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2745   -9.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7493   -8.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2673   -7.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4917   -9.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0719   -7.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  5  1  1  0
  1 11  1  0
 10  2  1  0
  2  3  2  0
  1  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  1
  6 16  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4464416

   (3R,9S)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

Molecule Features

Natural Product: Yes

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: 194.23

Molecular Weight (Monoisotopic): 194.1055

AlogP: -0.02

#Rotatable Bonds: ┄

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.53

CX LogD: -0.53

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.54

Np Likeness Score: 0.25

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