N-(5-Methylisoxazol-3-yl)-2-(4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl)acetamide

ID: ALA4531574

PubChem CID: 155546567

Max Phase: Preclinical

Molecular Formula: C13H12N6O2

Molecular Weight: 284.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Cn2cc(-c3ccncc3)nn2)no1

Standard InChI:  InChI=1S/C13H12N6O2/c1-9-6-12(17-21-9)15-13(20)8-19-7-11(16-18-19)10-2-4-14-5-3-10/h2-7H,8H2,1H3,(H,15,17,20)

Standard InChI Key:  LUODLLBXBOTSSK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   16.4388  -10.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1465  -10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8542  -10.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1465   -9.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5619  -10.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3085  -10.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8553  -10.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4467   -9.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6474   -9.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7310  -10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7790   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5898   -8.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9221   -7.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4416   -7.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6250   -7.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2964   -8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414   -9.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8420   -9.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4334  -10.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9803  -10.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6207  -10.3132    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
 10 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531574

   ---

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: 284.28

Molecular Weight (Monoisotopic): 284.1022

AlogP: 1.28

#Rotatable Bonds: 4

Polar Surface Area: 98.73

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: 3.50

CX LogP: 0.91

CX LogD: 0.89

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -2.83

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