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

ID: ALA4475858

PubChem CID: 155538048

Max Phase: Preclinical

Molecular Formula: C13H19N7O5

Molecular Weight: 353.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ncn(CN(CCCO)Cn2cnc(C(=O)OC)n2)n1

Standard InChI:  InChI=1S/C13H19N7O5/c1-24-12(22)10-14-6-19(16-10)8-18(4-3-5-21)9-20-7-15-11(17-20)13(23)25-2/h6-7,21H,3-5,8-9H2,1-2H3

Standard InChI Key:  NHRLHLRTGFMQHS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.5664  -25.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741  -25.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818  -25.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542  -25.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587  -24.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806  -24.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951  -24.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733  -25.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895  -24.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6940  -25.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4708  -25.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464  -24.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635  -24.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780  -24.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732  -24.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655  -25.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483  -25.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636  -24.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1761  -25.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1682  -24.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9932  -25.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741  -24.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818  -24.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818  -23.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895  -22.9309    0.0000 O   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
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475858

   ---

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: 353.34

Molecular Weight (Monoisotopic): 353.1448

AlogP: -1.26

#Rotatable Bonds: 9

Polar Surface Area: 137.49

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.98

CX LogP: -0.29

CX LogD: -0.29

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -0.91

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