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

ID: ALA3741894

Chembl Id: CHEMBL3741894

PubChem CID: 127042316

Max Phase: Preclinical

Molecular Formula: C19H19BrN4O3

Molecular Weight: 431.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br

Standard InChI:  InChI=1S/C19H19BrN4O3/c1-27-18-7-4-14(10-16(18)20)11-24-12-17(22-23-24)19(26)21-9-8-13-2-5-15(25)6-3-13/h2-7,10,12,25H,8-9,11H2,1H3,(H,21,26)

Standard InChI Key:  XUAGBVLGSOMTNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741894

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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: 431.29

Molecular Weight (Monoisotopic): 430.0641

AlogP: 2.78

#Rotatable Bonds: 7

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.31

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