4-(1-(2-((4-Methylthiazol-2-yl)amino)-2-oxoethyl)-1H-1,2,3-triazol-4-yl)benzoic Acid

ID: ALA4556203

PubChem CID: 155557258

Max Phase: Preclinical

Molecular Formula: C15H13N5O3S

Molecular Weight: 343.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1csc(NC(=O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)n1

Standard InChI:  InChI=1S/C15H13N5O3S/c1-9-8-24-15(16-9)17-13(21)7-20-6-12(18-19-20)10-2-4-11(5-3-10)14(22)23/h2-6,8H,7H2,1H3,(H,22,23)(H,16,17,21)

Standard InChI Key:  GAEFLMUZFIVJJC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   15.1841  -20.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8918  -20.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5995  -20.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8918  -19.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3072  -20.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0538  -20.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6006  -19.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920  -19.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3927  -19.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4764  -20.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5243  -18.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3351  -18.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6675  -17.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1869  -16.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3703  -16.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0417  -17.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3862  -19.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5869  -19.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1783  -19.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7251  -20.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2545  -18.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5183  -16.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3309  -16.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0370  -15.5020    0.0000 O   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  2  0
 19 20  1  0
 20 10  1  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556203

   ---

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: 343.37

Molecular Weight (Monoisotopic): 343.0739

AlogP: 2.05

#Rotatable Bonds: 5

Polar Surface Area: 110.00

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.85

CX Basic pKa: 0.15

CX LogP: 2.10

CX LogD: -1.29

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -2.45

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