2-[2-(5-guanidinotetrazol-2-yl)ethyl]tetrazole-5-carboxamidine

ID: ALA4577601

PubChem CID: 155564670

Max Phase: Preclinical

Molecular Formula: C6H11N13

Molecular Weight: 265.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1nnn(CCn2nnc(C(=N)N)n2)n1

Standard InChI:  InChI=1S/C6H11N13/c7-3(8)4-12-16-18(14-4)1-2-19-15-6(13-17-19)11-5(9)10/h1-2H2,(H3,7,8)(H4,9,10,11,15)

Standard InChI Key:  KZOGUYBKZQZUKD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.7125  -19.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465  -18.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024  -17.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226  -17.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784  -18.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -18.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7587  -18.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5557  -18.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920  -17.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8843  -18.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710  -19.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8486  -19.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812  -18.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8947  -17.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647  -18.7953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497  -18.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662  -18.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693  -18.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796  -17.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4577601

   ---

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: 265.25

Molecular Weight (Monoisotopic): 265.1260

AlogP: -3.05

#Rotatable Bonds: 5

Polar Surface Area: 198.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.52

CX LogP: -0.93

CX LogD: -0.94

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.27

Np Likeness Score: -1.29

References

1. Gao F, Xiao J, Huang G..  (2019)  Current scenario of tetrazole hybrids for antibacterial activity.,  184  [PMID:31605865] [10.1016/j.ejmech.2019.111744]

Source

Source(1):

• Scientific Literature