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

ID: ALA4513830

PubChem CID: 155539046

Max Phase: Preclinical

Molecular Formula: C13H10ClN5OS

Molecular Weight: 319.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(-c2cccc(Cl)c2)nn1)Nc1nccs1

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

Standard InChI Key:  SGMIMKLTSRPHTE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.1867   -6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -5.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -5.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -6.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   -6.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -5.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243   -3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761   -2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -3.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -5.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -1.9198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -4.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -4.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -5.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -6.0426    0.0000 S   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
 14 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513830

   ---

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: 0.21

CX LogP: 2.91

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -2.98

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