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

ID: ALA4553005

PubChem CID: 155556428

Max Phase: Preclinical

Molecular Formula: C15H15N5O3

Molecular Weight: 313.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(CC(=O)Nc3cc(C)on3)nn2)cc1

Standard InChI:  InChI=1S/C15H15N5O3/c1-10-7-14(18-23-10)16-15(21)9-20-8-13(17-19-20)11-3-5-12(22-2)6-4-11/h3-8H,9H2,1-2H3,(H,16,18,21)

Standard InChI Key:  QQODZNOIGKJQGN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.3011  -12.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088  -11.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934  -11.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856  -12.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934  -10.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533  -11.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001  -11.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8915  -10.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247   -9.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3710   -9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8904   -8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0738   -8.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452   -9.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2218   -7.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0343   -7.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779  -11.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878  -10.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885  -10.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799  -11.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267  -11.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671  -11.4687    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
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4553005

   ---

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: 313.32

Molecular Weight (Monoisotopic): 313.1175

AlogP: 1.89

#Rotatable Bonds: 5

Polar Surface Area: 95.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.79

CX Basic pKa: 0.03

CX LogP: 1.97

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.49

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