2-(4-(4-Chlorophenyl)-1H-1,2,3-triazol-1-yl)-N-(5-methylisoxazol-3-yl)acetamide

ID: ALA4529357

PubChem CID: 155545388

Max Phase: Preclinical

Molecular Formula: C14H12ClN5O2

Molecular Weight: 317.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Cn2cc(-c3ccc(Cl)cc3)nn2)no1

Standard InChI:  InChI=1S/C14H12ClN5O2/c1-9-6-13(18-22-9)16-14(21)8-20-7-12(17-19-20)10-2-4-11(15)5-3-10/h2-7H,8H2,1H3,(H,16,18,21)

Standard InChI Key:  QAOHORSYOWQUDA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   30.4755   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1832   -4.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7677   -4.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0600   -4.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7677   -3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9277   -4.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4745   -4.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0659   -3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2666   -3.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3991   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2130   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5454   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0648   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2482   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9196   -2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3961   -0.4890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.3523   -4.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2672   -3.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4679   -3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0592   -4.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6061   -4.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2465   -4.2707    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
 13 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529357

   ---

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: 317.74

Molecular Weight (Monoisotopic): 317.0680

AlogP: 2.53

#Rotatable Bonds: 4

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.79

CX Basic pKa: 0.02

CX LogP: 2.73

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -2.84

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