N,1-bis(4-hydroxyphenethyl)-1H-1,2,3-triazole-4-carboxamide

ID: ALA3739976

Chembl Id: CHEMBL3739976

PubChem CID: 127037797

Max Phase: Preclinical

Molecular Formula: C19H20N4O3

Molecular Weight: 352.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)cc2)nn1

Standard InChI:  InChI=1S/C19H20N4O3/c24-16-5-1-14(2-6-16)9-11-20-19(26)18-13-23(22-21-18)12-10-15-3-7-17(25)8-4-15/h1-8,13,24-25H,9-12H2,(H,20,26)

Standard InChI Key:  AQUHFUJYWUQITD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739976

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.39

Molecular Weight (Monoisotopic): 352.1535

AlogP: 1.90

#Rotatable Bonds: 7

Polar Surface Area: 100.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.42

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.14

References

1. Andjouh S, Blache Y..  (2015)  Click-based synthesis of bromotyrosine alkaloid analogs as potential anti-biofilm leads for SAR studies.,  25  (24): [PMID:26564265] [10.1016/j.bmcl.2015.10.073]

Source

Source(1):

• Scientific Literature