N,1-bis(3,5-dibromo-4-hydroxyphenethyl)-1H-1,2,3-triazole-4-carboxamide

ID: ALA3739688

Chembl Id: CHEMBL3739688

PubChem CID: 127039531

Max Phase: Preclinical

Molecular Formula: C19H16Br4N4O3

Molecular Weight: 667.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2cc(Br)c(O)c(Br)c2)nn1

Standard InChI:  InChI=1S/C19H16Br4N4O3/c20-12-5-10(6-13(21)17(12)28)1-3-24-19(30)16-9-27(26-25-16)4-2-11-7-14(22)18(29)15(23)8-11/h5-9,28-29H,1-4H2,(H,24,30)

Standard InChI Key:  LWRAMCNACMBZDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739688

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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: 667.98

Molecular Weight (Monoisotopic): 663.7956

AlogP: 4.95

#Rotatable Bonds: 7

Polar Surface Area: 100.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.56

CX Basic pKa: ┄

CX LogP: 5.97

CX LogD: 4.72

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -0.97

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