N-(4-Methylthiazol-2-yl)-2-(4-(thiophen-2-yl)-1H-1,2,3-triazol-1-yl)acetamide

ID: ALA4474975

PubChem CID: 155537672

Max Phase: Preclinical

Molecular Formula: C12H11N5OS2

Molecular Weight: 305.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1csc(NC(=O)Cn2cc(-c3cccs3)nn2)n1

Standard InChI:  InChI=1S/C12H11N5OS2/c1-8-7-20-12(13-8)14-11(18)6-17-5-9(15-16-17)10-3-2-4-19-10/h2-5,7H,6H2,1H3,(H,13,14,18)

Standard InChI Key:  ZTXGVUUZJRKTFP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   35.0526   -4.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7603   -4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4680   -4.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7603   -3.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1757   -4.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9223   -4.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4691   -3.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0605   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2612   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3448   -4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3928   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2547   -3.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4554   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0467   -3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5936   -4.3424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.1230   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1899   -2.1042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.2752   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5286   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9820   -1.5665    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
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474975

   ---

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: 305.39

Molecular Weight (Monoisotopic): 305.0405

AlogP: 2.41

#Rotatable Bonds: 4

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.76

CX Basic pKa: 0.06

CX LogP: 2.22

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -3.45

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