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

ID: ALA3742229

Chembl Id: CHEMBL3742229

PubChem CID: 127037798

Max Phase: Preclinical

Molecular Formula: C17H21BrF3N5O4

Molecular Weight: 382.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H20BrN5O2.C2HF3O2/c1-23-14-5-4-11(8-12(14)16)9-21-10-13(19-20-21)15(22)18-7-3-2-6-17;3-2(4,5)1(6)7/h4-5,8,10H,2-3,6-7,9,17H2,1H3,(H,18,22);(H,6,7)

Standard InChI Key:  SIRIVKSQUOLTHM-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: 382.26

Molecular Weight (Monoisotopic): 381.0800

AlogP: 1.57

#Rotatable Bonds: 8

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: 11.69

CX Basic pKa: 9.90

CX LogP: 1.49

CX LogD: -0.80

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.61

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