1-(3-bromo-4-methoxybenzyl)-N-(3,5-dibromo-4-hydroxyphenethyl)-1H-1,2,3-triazole-4-carboxamide

ID: ALA3741233

Chembl Id: CHEMBL3741233

PubChem CID: 127039529

Max Phase: Preclinical

Molecular Formula: C19H17Br3N4O3

Molecular Weight: 589.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cc(C(=O)NCCc3cc(Br)c(O)c(Br)c3)nn2)cc1Br

Standard InChI:  InChI=1S/C19H17Br3N4O3/c1-29-17-3-2-12(8-13(17)20)9-26-10-16(24-25-26)19(28)23-5-4-11-6-14(21)18(27)15(22)7-11/h2-3,6-8,10,27H,4-5,9H2,1H3,(H,23,28)

Standard InChI Key:  BWHLHYOIHKYNIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741233

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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: 589.08

Molecular Weight (Monoisotopic): 585.8851

AlogP: 4.30

#Rotatable Bonds: 7

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.76

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.18

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