N-(Benzo[d]thiazol-2-yl)-2-(4-(2-chlorophenyl)-1H-1,2,3-triazol-1-yl)acetamide

ID: ALA4568880

PubChem CID: 155560281

Max Phase: Preclinical

Molecular Formula: C17H12ClN5OS

Molecular Weight: 369.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1cc(-c2ccccc2Cl)nn1)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C17H12ClN5OS/c18-12-6-2-1-5-11(12)14-9-23(22-21-14)10-16(24)20-17-19-13-7-3-4-8-15(13)25-17/h1-9H,10H2,(H,19,20,24)

Standard InChI Key:  FVFOOOIJXXXDAR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   37.7311  -11.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4388  -10.6689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0234  -10.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3157  -11.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0234   -9.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1834  -11.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7302  -10.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3215   -9.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5223   -9.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6547   -8.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4687   -8.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8010   -8.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3205   -7.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5038   -7.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1752   -8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6080  -10.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5183   -9.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8573  -11.0044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.3628   -8.3697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.3139  -10.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7216   -9.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3096   -8.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4900   -8.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0841   -9.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4985  -10.4079    0.0000 C   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 21  1  0
 20 18  1  0
 18 16  1  0
 15 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568880

   ---

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: 369.84

Molecular Weight (Monoisotopic): 369.0451

AlogP: 3.85

#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: 7.71

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -2.73

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