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

ID: ALA3741591

Chembl Id: CHEMBL3741591

PubChem CID: 127038146

Max Phase: Preclinical

Molecular Formula: C18H23BrF3N7O4

Molecular Weight: 424.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H22BrN7O2.C2HF3O2/c1-26-14-4-3-11(9-12(14)17)5-8-24-10-13(22-23-24)15(25)20-6-2-7-21-16(18)19;3-2(4,5)1(6)7/h3-4,9-10H,2,5-8H2,1H3,(H,20,25)(H4,18,19,21);(H,6,7)

Standard InChI Key:  KRBZNGQVZLHIKL-UHFFFAOYSA-N

Associated Targets(non-human)

Pseudoalteromonas lipolytica (108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudoalteromonas ulvae (116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Paracoccus sp. (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 424.30Molecular Weight (Monoisotopic): 423.1018AlogP: 0.89#Rotatable Bonds: 9
Polar Surface Area: 130.94Molecular Species: BASEHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 11.54CX Basic pKa: 12.21CX LogP: 0.62CX LogD: -1.38
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.27Np Likeness Score: -1.16

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