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

ID: ALA3741285

Chembl Id: CHEMBL3741285

PubChem CID: 127039532

Max Phase: Preclinical

Molecular Formula: C15H17BrF3N5O4

Molecular Weight: 354.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cc(C(=O)NCCN)nn2)cc1Br.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C13H16BrN5O2.C2HF3O2/c1-21-12-3-2-9(6-10(12)14)7-19-8-11(17-18-19)13(20)16-5-4-15;3-2(4,5)1(6)7/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,20);(H,6,7)

Standard InChI Key:  MILXCVXVVLLTLU-UHFFFAOYSA-N

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: 354.21

Molecular Weight (Monoisotopic): 353.0487

AlogP: 0.79

#Rotatable Bonds: 6

Polar Surface Area: 95.06

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.66

CX Basic pKa: 9.16

CX LogP: 1.02

CX LogD: -0.73

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.82

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