2-[[3-[(5-guanidinotetrazol-2-yl)methyl]phenyl]methyl]tetrazole-5-carboxamidine

ID: ALA4469154

PubChem CID: 155533578

Max Phase: Preclinical

Molecular Formula: C12H15N13

Molecular Weight: 341.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1nnn(Cc2cccc(Cn3nnc(C(=N)N)n3)c2)n1

Standard InChI:  InChI=1S/C12H15N13/c13-9(14)10-18-22-24(20-10)5-7-2-1-3-8(4-7)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:  GHQWEAJGDGHCTO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   31.3372  -15.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0506  -15.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7642  -15.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7642  -16.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0532  -16.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3372  -16.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4777  -15.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1911  -15.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9069  -15.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5155  -15.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1796  -16.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3582  -16.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3389  -15.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6791  -14.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8177  -16.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6251  -15.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9088  -15.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2167  -15.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5794  -15.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8786  -16.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7012  -16.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3947  -17.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5756  -16.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0959  -17.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2362  -16.2407    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
  1 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:

   

   ALA4469154

   ---

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: 4.73

CX LogP: 0.73

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.26

Np Likeness Score: -1.23

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