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

ID: ALA4752742

PubChem CID: 162652682

Max Phase: Preclinical

Molecular Formula: C9H18N4O2

Molecular Weight: 214.27

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H18N4O2/c1-6-8(14)12-13-9(15)7(11-6)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,14)(H,13,15)/t6-,7+/m1/s1

Standard InChI Key:  NAKQLLODEYWGIT-RQJHMYQMSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   29.4833   -2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2249   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9634   -2.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2923   -2.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1442   -2.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8005   -3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6228   -3.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2344   -0.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9698   -4.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8506   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4401   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8950   -4.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5345   -5.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9894   -6.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6290   -7.1192    0.0000 N   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  6
  6 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4752742

   ---

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: 214.27

Molecular Weight (Monoisotopic): 214.1430

AlogP: -1.38

#Rotatable Bonds: 4

Polar Surface Area: 96.25

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.24

CX Basic pKa: 10.10

CX LogP: -1.69

CX LogD: -4.00

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.43

Np Likeness Score: 0.86

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