(S)-4-methyl-1,2,5-triazepane-3,7-dione

ID: ALA4740555

PubChem CID: 162645075

Max Phase: Preclinical

Molecular Formula: C5H9N3O2

Molecular Weight: 143.15

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C5H9N3O2/c1-3-5(10)8-7-4(9)2-6-3/h3,6H,2H2,1H3,(H,7,9)(H,8,10)/t3-/m0/s1

Standard InChI Key:  IDXYLWSVKOVBBS-VKHMYHEASA-N

Molfile:  

 
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
   20.0897   -4.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8313   -4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5699   -4.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8987   -5.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7506   -5.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4069   -6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2292   -6.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8408   -3.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5762   -6.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570   -4.2276    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
M  END

Alternative Forms

1. Parent:

   

   ALA4740555

   ---

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: 143.15

Molecular Weight (Monoisotopic): 143.0695

AlogP: -1.87

#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: 10.79

CX Basic pKa: 5.21

CX LogP: -1.84

CX LogD: -1.84

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.37

Np Likeness Score: 0.64

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