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

ID: ALA4558729

PubChem CID: 155557492

Max Phase: Preclinical

Molecular Formula: C16H13N5O2

Molecular Weight: 307.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(-c2cn(CC(=O)Nc3cc(C)on3)nn2)cc1

Standard InChI:  InChI=1S/C16H13N5O2/c1-3-12-4-6-13(7-5-12)14-9-21(20-18-14)10-16(22)17-15-8-11(2)23-19-15/h1,4-9H,10H2,2H3,(H,17,19,22)

Standard InChI Key:  HCXVRSSCUFDPAK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   24.8872  -12.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5949  -11.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3026  -12.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5949  -11.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0103  -11.9690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7569  -12.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3037  -11.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8951  -10.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0958  -11.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1795  -11.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2274  -10.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0383  -10.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3706   -9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8900   -8.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0734   -8.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7448   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2214   -7.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5527   -7.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0898  -11.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2905  -10.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8818  -11.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4287  -12.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0691  -11.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  3  0
 10 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558729

   ---

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: 307.31

Molecular Weight (Monoisotopic): 307.1069

AlogP: 1.86

#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: 2.27

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -2.72

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