(S)-1-(1-Carboxy-2-phenylethyl)-4-[3-(methoxy)phenylthiomethyl]-1H-1,2,3-triazole

ID: ALA4776128

PubChem CID: 132187076

Max Phase: Preclinical

Molecular Formula: C19H19N3O3S

Molecular Weight: 369.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(SCc2cn([C@@H](Cc3ccccc3)C(=O)O)nn2)c1

Standard InChI:  InChI=1S/C19H19N3O3S/c1-25-16-8-5-9-17(11-16)26-13-15-12-22(21-20-15)18(19(23)24)10-14-6-3-2-4-7-14/h2-9,11-12,18H,10,13H2,1H3,(H,23,24)/t18-/m0/s1

Standard InChI Key:  CSUPXMYMMCBYMR-SFHVURJKSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   25.0159  -14.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9763  -14.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6194  -14.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3071  -14.3325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0861  -13.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2617  -13.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7313  -14.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4450  -14.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7331  -13.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2571  -14.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5467  -14.2616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8281  -14.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1205  -14.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4024  -14.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3939  -15.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1094  -15.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8246  -15.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6907  -14.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6999  -13.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0141  -15.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2986  -15.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5875  -15.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8726  -15.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8703  -16.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5890  -17.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3011  -16.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  1  1  0
  1  7  1  0
  7  8  1  0
  7  9  2  0
  2 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
  1 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776128

   ---

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: 369.45

Molecular Weight (Monoisotopic): 369.1147

AlogP: 3.45

#Rotatable Bonds: 8

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: 3.51

CX Basic pKa: 0.18

CX LogP: 3.69

CX LogD: 0.31

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.16

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