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

ID: ALA3741451

Chembl Id: CHEMBL3741451

PubChem CID: 127039848

Max Phase: Preclinical

Molecular Formula: C16H19BrF3N5O4

Molecular Weight: 368.24

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H18BrN5O2.C2HF3O2/c1-22-13-4-3-10(7-11(13)15)8-20-9-12(18-19-20)14(21)17-6-2-5-16;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8,16H2,1H3,(H,17,21);(H,6,7)

Standard InChI Key:  MLBULXFCNBMAKX-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: 368.24

Molecular Weight (Monoisotopic): 367.0644

AlogP: 1.18

#Rotatable Bonds: 7

Polar Surface Area: 95.06

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.68

CX Basic pKa: 9.76

CX LogP: 0.98

CX LogD: -1.20

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -1.69

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