1-Carboxymethyl-4-(phenylthiomethyl)-1H-1,2,3-triazole

ID: ALA4782197

PubChem CID: 162664746

Max Phase: Preclinical

Molecular Formula: C11H11N3O2S

Molecular Weight: 249.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)Cn1cc(CSc2ccccc2)nn1

Standard InChI:  InChI=1S/C11H11N3O2S/c15-11(16)7-14-6-9(12-13-14)8-17-10-4-2-1-3-5-10/h1-6H,7-8H2,(H,15,16)

Standard InChI Key:  ZBAMSLMRPDOHNY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   24.3412   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9843   -2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6719   -2.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4509   -1.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6267   -1.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3807   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0961   -2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8097   -2.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0978   -1.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6222   -2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9117   -2.1472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1932   -2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4857   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7676   -2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7590   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4745   -3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1897   -3.3743    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
M  END

Alternative Forms

1. Parent:

   

   ALA4782197

   ---

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: 249.29

Molecular Weight (Monoisotopic): 249.0572

AlogP: 1.66

#Rotatable Bonds: 5

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.30

CX Basic pKa: 0.20

CX LogP: 1.62

CX LogD: -1.81

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -1.96

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