2-(1-(thiazol-4-ylmethyl)-1H-1,2,3-triazol-4-yl)ethanamine

ID: ALA5172304

Chembl Id: CHEMBL5172304

PubChem CID: 45490083

Max Phase: Preclinical

Molecular Formula: C8H11N5S

Molecular Weight: 209.28

Names and Identifiers

Canonical SMILES:  NCCc1cn(Cc2cscn2)nn1

Standard InChI:  InChI=1S/C8H11N5S/c9-2-1-7-3-13(12-11-7)4-8-5-14-6-10-8/h3,5-6H,1-2,4,9H2

Standard InChI Key:  JHXGYHPAVQQKDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172304

   2-[1-(1,3-Thiazol-4-ylmethyl)-1,2,3-triazol-4-yl]ethanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 209.28

Molecular Weight (Monoisotopic): 209.0735

AlogP: 0.28

#Rotatable Bonds: 4

Polar Surface Area: 69.62

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.45

CX LogP: -0.07

CX LogD: -2.08

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.79

Np Likeness Score: -2.55

References

1. Proj M, Hrast M, Knez D, Bozovičar K, Grabrijan K, Meden A, Gobec S, Frlan R..  (2022)  Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?,  13  (12.0): [PMID:36518695] [10.1021/acsmedchemlett.2c00429]

Source

Source(1):

• Scientific Literature