(4R,6S)-4,6-dimethyl-1,2,5-triazepane-3,7-dione

ID: ALA4747546

PubChem CID: 162649342

Max Phase: Preclinical

Molecular Formula: C6H11N3O2

Molecular Weight: 157.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1N[C@H](C)C(=O)NNC1=O

Standard InChI:  InChI=1S/C6H11N3O2/c1-3-5(10)8-9-6(11)4(2)7-3/h3-4,7H,1-2H3,(H,8,10)(H,9,11)/t3-,4+

Standard InChI Key:  PCDOLDGJAUQLBO-ZXZARUISSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.0141   -4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -4.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -5.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -5.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314   -5.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -5.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653   -3.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -6.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  2  8  2  0
  7  9  2  0
  1 10  1  1
  6 11  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4747546

   ---

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: 157.17

Molecular Weight (Monoisotopic): 157.0851

AlogP: -1.49

#Rotatable Bonds: ┄

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.88

CX Basic pKa: 5.31

CX LogP: -1.27

CX LogD: -1.28

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.40

Np Likeness Score: 0.47

References

1. Antwi, Isaac, Chiorean, Sorina, van Belkum, Marco J., Vederas, John C..  (2020)  Unveiling the active isomer of cycloalanopine, a cyclic opine from Lactobacillus rhamnosus LS8, through synthesis and analog production,  11  (4): [PMID:33479654] [10.1039/d0md00033g]

Source

Source(1):

• Scientific Literature