2-[[2-[(5-guanidinotetrazol-2-yl)methyl]phenyl]methyl]tetrazole-5-carboxamidine

ID: ALA4558602

PubChem CID: 155557514

Max Phase: Preclinical

Molecular Formula: C12H15N13

Molecular Weight: 341.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1nnn(Cc2ccccc2Cn2nnc(C(=N)N)n2)n1

Standard InChI:  InChI=1S/C12H15N13/c13-9(14)10-18-22-24(20-10)5-7-3-1-2-4-8(7)6-25-21-12(19-23-25)17-11(15)16/h1-4H,5-6H2,(H3,13,14)(H4,15,16,17,21)

Standard InChI Key:  UXCCWMRKZAVZGU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   30.5427   -7.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2560   -6.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9697   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9697   -8.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2587   -8.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5427   -8.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6832   -6.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3965   -7.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1124   -6.8735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7210   -7.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3808   -8.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5637   -8.0857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5444   -7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8805   -6.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0232   -8.0179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2560   -6.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5426   -5.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4425   -4.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357   -4.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2332   -5.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7942   -5.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4111   -5.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9533   -4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1269   -4.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3135   -4.0071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  3  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
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 17 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558602

   ---

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: 341.34

Molecular Weight (Monoisotopic): 341.1573

AlogP: -1.65

#Rotatable Bonds: 6

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: 4.66

CX LogP: 0.73

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.26

Np Likeness Score: -1.19

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