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

ID: ALA3740617

Chembl Id: CHEMBL3740617

PubChem CID: 127039850

Max Phase: Preclinical

Molecular Formula: C19H25BrF3N7O4

Molecular Weight: 438.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCn2cc(C(=O)NCCCCNC(=N)N)nn2)cc1Br.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H24BrN7O2.C2HF3O2/c1-27-15-5-4-12(10-13(15)18)6-9-25-11-14(23-24-25)16(26)21-7-2-3-8-22-17(19)20;3-2(4,5)1(6)7/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,26)(H4,19,20,22);(H,6,7)

Standard InChI Key:  JJTAXJWEZPUMSJ-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: 438.33

Molecular Weight (Monoisotopic): 437.1175

AlogP: 1.28

#Rotatable Bonds: 10

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: 11.54

CX Basic pKa: 12.20

CX LogP: 1.14

CX LogD: -0.86

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.25

Np Likeness Score: -1.11

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