2-(4-((3-methoxyphenylthio)methyl)-1H-1,2,3-triazol-1-yl)acetic acid

ID: ALA4756230

PubChem CID: 132187059

Max Phase: Preclinical

Molecular Formula: C12H13N3O3S

Molecular Weight: 279.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(SCc2cn(CC(=O)O)nn2)c1

Standard InChI:  InChI=1S/C12H13N3O3S/c1-18-10-3-2-4-11(5-10)19-8-9-6-15(14-13-9)7-12(16)17/h2-6H,7-8H2,1H3,(H,16,17)

Standard InChI Key:  DTOQEJGBDCDUSU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   33.3704   -2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0134   -2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7010   -2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4800   -1.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6558   -1.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4098   -2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1252   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8387   -2.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1269   -1.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6513   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9409   -2.0265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2224   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5148   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7968   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7882   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5037   -3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2188   -3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0851   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0943   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756230

   ---

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: 279.32

Molecular Weight (Monoisotopic): 279.0678

AlogP: 1.66

#Rotatable Bonds: 6

Polar Surface Area: 77.24

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.16

CX Basic pKa: 0.20

CX LogP: 1.46

CX LogD: -1.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.90

References

1. Aizpurua JM,Miranda JI,Irastorza A,Torres E,Eceiza M,Sagartzazu-Aizpurua M,Ferrón P,Aldanondo G,Lasa-Fernández H,Marco-Moreno P,Dadie N,López de Munain A,Vallejo-Illarramendi A.  (2021)  Discovery of a novel family of FKBP12 "reshapers" and their use as calcium modulators in skeletal muscle under nitro-oxidative stress.,  213  [PMID:33493827] [10.1016/j.ejmech.2021.113160]

Source

Source(1):

• Scientific Literature