N-(2-(1H-imidazol-5-yl)ethyl)-1-(3-bromo-4-hydroxyphenethyl)-1H-1,2,3-triazole-4-carboxamide

ID: ALA3739632

Chembl Id: CHEMBL3739632

PubChem CID: 127041158

Max Phase: Preclinical

Molecular Formula: C16H17BrN6O2

Molecular Weight: 405.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1cnc[nH]1)c1cn(CCc2ccc(O)c(Br)c2)nn1

Standard InChI:  InChI=1S/C16H17BrN6O2/c17-13-7-11(1-2-15(13)24)4-6-23-9-14(21-22-23)16(25)19-5-3-12-8-18-10-20-12/h1-2,7-10,24H,3-6H2,(H,18,20)(H,19,25)

Standard InChI Key:  IYRBTBDJCJCVTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739632

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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: 405.26

Molecular Weight (Monoisotopic): 404.0596

AlogP: 1.68

#Rotatable Bonds: 7

Polar Surface Area: 108.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.36

CX Basic pKa: 6.74

CX LogP: 1.37

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.29

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