2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)benzoic acid

ID: ALA4469558

Cas Number: 25380-38-5

PubChem CID: 5200338

Max Phase: Preclinical

Molecular Formula: C11H11N3O2

Molecular Weight: 217.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc(C)n1-c1ccccc1C(=O)O

Standard InChI:  InChI=1S/C11H11N3O2/c1-7-12-13-8(2)14(7)10-6-4-3-5-9(10)11(15)16/h3-6H,1-2H3,(H,15,16)

Standard InChI Key:  DZFUZPRUJIVZBA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   11.1729  -14.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1717  -15.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8865  -15.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029  -15.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000  -14.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8846  -14.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764  -13.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5422  -12.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850  -12.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600  -12.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2075  -12.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237  -13.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3276  -13.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3129  -14.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288  -14.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8950  -13.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  6  7  1  0
 11 12  1  0
  8 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469558

   2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)benzoic acid

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: 217.23

Molecular Weight (Monoisotopic): 217.0851

AlogP: 1.58

#Rotatable Bonds: 2

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.61

CX Basic pKa: 2.74

CX LogP: 0.33

CX LogD: -2.69

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -0.89

References

1. Mader P, Mendoza-Sanchez R, Iqbal A, Dong A, Dobrovetsky E, Corless VB, Liew SK, Houliston SR, De Freitas RF, Smil D, Sena CCD, Kennedy S, Diaz DB, Wu H, Dombrovski L, Allali-Hassani A, Min J, Schapira M, Vedadi M, Brown PJ, Santhakumar V, Yudin AK, Arrowsmith CH..  (2019)  Identification and characterization of the first fragment hits for SETDB1 Tudor domain.,  27  (17): [PMID:31327677] [10.1016/j.bmc.2019.07.020]

Source

Source(1):

• Scientific Literature