2-(4-(2-Chlorophenyl)-1H-1,2,3-triazol-1-yl)-N-(thiazol-2-yl)-acetamide

ID: ALA4535055

PubChem CID: 155547910

Max Phase: Preclinical

Molecular Formula: C13H10ClN5OS

Molecular Weight: 319.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(-c2ccccc2Cl)nn1)Nc1nccs1

Standard InChI:  InChI=1S/C13H10ClN5OS/c14-10-4-2-1-3-9(10)11-7-19(18-17-11)8-12(20)16-13-15-5-6-21-13/h1-7H,8H2,(H,15,16,20)

Standard InChI Key:  IAIJQSKUAHGDIH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   27.6359  -11.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3436  -11.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9282  -11.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2205  -11.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9282  -10.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0882  -11.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6350  -10.8141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2263  -10.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4271  -10.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5595   -9.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3735   -9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7058   -8.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2253   -7.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4086   -7.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0800   -8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5128  -11.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4231  -10.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7621  -11.4253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167  -10.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6264  -10.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2676   -8.7906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  4 16  1  0
 16 17  2  0
 17 20  1  0
 19 18  1  0
 18 16  1  0
 19 20  2  0
 15 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535055

   ---

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: 319.78

Molecular Weight (Monoisotopic): 319.0295

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.76

CX Basic pKa: 0.20

CX LogP: 2.91

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -2.82

References

1. Zhao C, Huang D, Li R, Xu Y, Su S, Gu Q, Xu J..  (2019)  Identifying Novel Anti-Osteoporosis Leads with a Chemotype-Assembly Approach.,  62  (12): [PMID:31125222] [10.1021/acs.jmedchem.9b00517]

Source

Source(1):

• Scientific Literature