2-(4-(3-Aminophenyl)-1H-1,2,3-triazol-1-yl)-N-(thiazol-2-yl)-acetamide

ID: ALA4571208

PubChem CID: 155562931

Max Phase: Preclinical

Molecular Formula: C13H12N6OS

Molecular Weight: 300.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cccc(-c2cn(CC(=O)Nc3nccs3)nn2)c1

Standard InChI:  InChI=1S/C13H12N6OS/c14-10-3-1-2-9(6-10)11-7-19(18-17-11)8-12(20)16-13-15-4-5-21-13/h1-7H,8,14H2,(H,15,16,20)

Standard InChI Key:  CFALCGRHFOHYBM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.7769  -19.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846  -18.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692  -18.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615  -19.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692  -17.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291  -19.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7760  -18.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673  -17.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681  -17.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005  -17.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5145  -16.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8468  -16.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3663  -15.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496  -15.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210  -16.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538  -18.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637  -17.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643  -17.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557  -18.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026  -19.0768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6596  -16.1014    0.0000 N   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
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 12 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4571208

   ---

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: 300.35

Molecular Weight (Monoisotopic): 300.0793

AlogP: 1.62

#Rotatable Bonds: 4

Polar Surface Area: 98.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.76

CX Basic pKa: 3.46

CX LogP: 1.48

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -2.67

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