Dimethyl 1,1'-azanediylbis(methylene)bis(1H-1,2,4-triazole-3-carboxylate)

ID: ALA4549462

PubChem CID: 155550577

Max Phase: Preclinical

Molecular Formula: C10H13N7O4

Molecular Weight: 295.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ncn(CNCn2cnc(C(=O)OC)n2)n1

Standard InChI:  InChI=1S/C10H13N7O4/c1-20-9(18)7-12-5-16(14-7)3-11-4-17-6-13-8(15-17)10(19)21-2/h5-6,11H,3-4H2,1-2H3

Standard InChI Key:  UXXVOYXYFKBCKS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   40.5376  -19.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2453  -19.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9531  -19.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8254  -19.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8299  -18.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0518  -18.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.5664  -19.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0445  -19.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6608  -18.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6652  -19.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.4420  -19.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9176  -19.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4347  -18.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7492  -19.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3445  -18.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3367  -19.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5195  -19.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7348  -19.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1473  -19.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.1394  -18.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.9645  -19.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3 10  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4549462

   ---

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: 295.26

Molecular Weight (Monoisotopic): 295.1029

AlogP: -1.35

#Rotatable Bonds: 6

Polar Surface Area: 126.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.11

CX LogP: -0.08

CX LogD: -0.08

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.84

References

1. Gao F, Wang T, Xiao J, Huang G..  (2019)  Antibacterial activity study of 1,2,4-triazole derivatives.,  173  [PMID:31009913] [10.1016/j.ejmech.2019.04.043]

Source

Source(1):

• Scientific Literature