N-(2-(1H-imidazol-5-yl)ethyl)-1-(4-hydroxyphenethyl)-1H-1,2,3-triazole-4-carboxamide

ID: ALA3742069

Chembl Id: CHEMBL3742069

PubChem CID: 127037794

Max Phase: Preclinical

Molecular Formula: C16H18N6O2

Molecular Weight: 326.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1cnc[nH]1)c1cn(CCc2ccc(O)cc2)nn1

Standard InChI:  InChI=1S/C16H18N6O2/c23-14-3-1-12(2-4-14)6-8-22-10-15(20-21-22)16(24)18-7-5-13-9-17-11-19-13/h1-4,9-11,23H,5-8H2,(H,17,19)(H,18,24)

Standard InChI Key:  ABRWOQRVRGJCSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3742069

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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: 326.36

Molecular Weight (Monoisotopic): 326.1491

AlogP: 0.92

#Rotatable Bonds: 7

Polar Surface Area: 108.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.19

CX Basic pKa: 6.75

CX LogP: 0.78

CX LogD: 0.71

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.36

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