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

ID: ALA3741863

Chembl Id: CHEMBL3741863

PubChem CID: 127037802

Max Phase: Preclinical

Molecular Formula: C16H19BrF3N7O4

Molecular Weight: 396.25

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H18BrN7O2.C2HF3O2/c1-24-12-3-2-9(6-10(12)15)7-22-8-11(20-21-22)13(23)18-4-5-19-14(16)17;3-2(4,5)1(6)7/h2-3,6,8H,4-5,7H2,1H3,(H,18,23)(H4,16,17,19);(H,6,7)

Standard InChI Key:  DDCGWSPTNYFUBE-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: 396.25

Molecular Weight (Monoisotopic): 395.0705

AlogP: 0.31

#Rotatable Bonds: 7

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: 11.95

CX Basic pKa: 11.33

CX LogP: 0.28

CX LogD: -1.72

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.30

Np Likeness Score: -1.46

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