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

ID: ALA3739892

Chembl Id: CHEMBL3739892

PubChem CID: 127038142

Max Phase: Preclinical

Molecular Formula: C17H21BrF3N7O4

Molecular Weight: 410.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H20BrN7O2.C2HF3O2/c1-25-13-3-2-10(8-11(13)16)4-7-23-9-12(21-22-23)14(24)19-5-6-20-15(17)18;3-2(4,5)1(6)7/h2-3,8-9H,4-7H2,1H3,(H,19,24)(H4,17,18,20);(H,6,7)

Standard InChI Key:  LKAVZTBTZLVBIH-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: 410.28

Molecular Weight (Monoisotopic): 409.0862

AlogP: 0.50

#Rotatable Bonds: 8

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: 11.96

CX Basic pKa: 11.34

CX LogP: 0.57

CX LogD: -1.43

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.28

Np Likeness Score: -1.20

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