Sodium 5-(((5-bromo-4-((4-bromonaphth-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)methyl)tetrazolate

ID: ALA4560122

PubChem CID: 155558289

Max Phase: Preclinical

Molecular Formula: C15H10Br2N7NaS

Molecular Weight: 481.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc(Cn2c(Br)nnc2SCc2nnn[n-]2)c2ccccc12.[Na+]

Standard InChI:  InChI=1S/C15H10Br2N7S.Na/c16-12-6-5-9(10-3-1-2-4-11(10)12)7-24-14(17)20-21-15(24)25-8-13-18-22-23-19-13;/h1-6H,7-8H2;/q-1;+1

Standard InChI Key:  VANQDVBFKXYNCA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   26.8848   -3.9745    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   24.2385   -5.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5250   -5.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5247   -6.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2371   -6.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9481   -5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9507   -6.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6534   -6.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3581   -6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3516   -5.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6443   -5.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2385   -4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5267   -4.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4383   -3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6348   -3.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2221   -3.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7731   -4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -2.8808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8598   -3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5638   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6035   -5.2514    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.2400   -7.8069    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   26.3143   -3.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8543   -2.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4351   -1.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6361   -2.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
  5 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 20  2  0
M  CHG  2   1   1  23  -1
M  END

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: 481.18

Molecular Weight (Monoisotopic): 478.9163

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 85.17

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.21

CX Basic pKa: 0.02

CX LogP: 3.72

CX LogD: 2.12

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -2.15

References

1. Wu JW, Yin L, Liu YQ, Zhang H, Xie YF, Wang RL, Zhao GL..  (2019)  Synthesis, biological evaluation and 3D-QSAR studies of 1,2,4-triazole-5-substituted carboxylic acid bioisosteres as uric acid transporter 1 (URAT1) inhibitors for the treatment of hyperuricemia associated with gout.,  29  (3): [PMID:30579795] [10.1016/j.bmcl.2018.12.036]

Source

Source(1):

• Scientific Literature