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

ID: ALA4569451

Chembl Id: CHEMBL4569451

PubChem CID: 155560403

Max Phase: Preclinical

Molecular Formula: C14H10N4O2

Molecular Weight: 266.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1

Standard InChI:  InChI=1S/C14H10N4O2/c19-14(20)11-5-3-10(4-6-11)13-9-18(17-16-13)12-2-1-7-15-8-12/h1-9H,(H,19,20)

Standard InChI Key:  CALAFEGXXZJBTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4569451

   ---

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: 266.26

Molecular Weight (Monoisotopic): 266.0804

AlogP: 2.03

#Rotatable Bonds: 3

Polar Surface Area: 80.90

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.80

CX Basic pKa: 4.84

CX LogP: 1.25

CX LogD: -0.99

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.63

References

1. Kirsch P, Jakob V, Oberhausen K, Stein SC, Cucarro I, Schulz TF, Empting M..  (2019)  Fragment-Based Discovery of a Qualified Hit Targeting the Latency-Associated Nuclear Antigen of the Oncogenic Kaposi's Sarcoma-Associated Herpesvirus/Human Herpesvirus 8.,  62  (8): [PMID:30888817] [10.1021/acs.jmedchem.8b01827]

2. Kirsch P,Stein SC,Berwanger A,Rinkes J,Jakob V,Schulz TF,Empting M.  (2020)  Hit-to-lead optimization of a latency-associated nuclear antigen inhibitor against Kaposi's sarcoma-associated herpesvirus infections.,  202  [PMID:32634628] [10.1016/j.ejmech.2020.112525]

Source

Source(1):

• Scientific Literature