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

ID: ALA3740516

Chembl Id: CHEMBL3740516

PubChem CID: 127039849

Max Phase: Preclinical

Molecular Formula: C18H23BrF3N7O4

Molecular Weight: 424.30

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H22BrN7O2.C2HF3O2/c1-26-14-5-4-11(8-12(14)17)9-24-10-13(22-23-24)15(25)20-6-2-3-7-21-16(18)19;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,20,25)(H4,18,19,21);(H,6,7)

Standard InChI Key:  QGKMXOIATYGMHZ-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: 424.30

Molecular Weight (Monoisotopic): 423.1018

AlogP: 1.09

#Rotatable Bonds: 9

Polar Surface Area: 130.94

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.53

CX Basic pKa: 12.20

CX LogP: 0.85

CX LogD: -1.15

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.27

Np Likeness Score: -1.35

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