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

ID: ALA3740238

Chembl Id: CHEMBL3740238

PubChem CID: 127041157

Max Phase: Preclinical

Molecular Formula: C17H19BrN6O2

Molecular Weight: 419.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCn2cc(C(=O)NCCc3cnc[nH]3)nn2)cc1Br

Standard InChI:  InChI=1S/C17H19BrN6O2/c1-26-16-3-2-12(8-14(16)18)5-7-24-10-15(22-23-24)17(25)20-6-4-13-9-19-11-21-13/h2-3,8-11H,4-7H2,1H3,(H,19,21)(H,20,25)

Standard InChI Key:  JMECFQBKHNGLAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740238

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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: 419.28

Molecular Weight (Monoisotopic): 418.0753

AlogP: 1.99

#Rotatable Bonds: 8

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: 11.66

CX Basic pKa: 6.75

CX LogP: 1.69

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.48

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