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

ID: ALA3739635

Chembl Id: CHEMBL3739635

PubChem CID: 127037795

Max Phase: Preclinical

Molecular Formula: C20H21BrN4O3

Molecular Weight: 445.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br

Standard InChI:  InChI=1S/C20H21BrN4O3/c1-28-19-7-4-15(12-17(19)21)9-11-25-13-18(23-24-25)20(27)22-10-8-14-2-5-16(26)6-3-14/h2-7,12-13,26H,8-11H2,1H3,(H,22,27)

Standard InChI Key:  HVWCHHKVDQWDLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739635

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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: 445.32

Molecular Weight (Monoisotopic): 444.0797

AlogP: 2.97

#Rotatable Bonds: 8

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: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.09

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