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

ID: ALA3739507

Chembl Id: CHEMBL3739507

PubChem CID: 127039528

Max Phase: Preclinical

Molecular Formula: C16H17BrN6O2

Molecular Weight: 405.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cc(C(=O)NCCc3cnc[nH]3)nn2)cc1Br

Standard InChI:  InChI=1S/C16H17BrN6O2/c1-25-15-3-2-11(6-13(15)17)8-23-9-14(21-22-23)16(24)19-5-4-12-7-18-10-20-12/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,20)(H,19,24)

Standard InChI Key:  MVRFVXDVSYZRCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739507

   ---

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: 405.26

Molecular Weight (Monoisotopic): 404.0596

AlogP: 1.79

#Rotatable Bonds: 7

Polar Surface Area: 97.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.65

CX Basic pKa: 6.75

CX LogP: 1.40

CX LogD: 1.34

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.74

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