2,2-Bis((1-(4-tert-butylphenyl)-1H-1,2,3-triazol-4-yl)methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolinium

ID: ALA5197227

PubChem CID: 168289305

Max Phase: Preclinical

Molecular Formula: C37H46N7O2+

Molecular Weight: 620.82

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C[N+](Cc1cn(-c3ccc(C(C)(C)C)cc3)nn1)(Cc1cn(-c3ccc(C(C)(C)C)cc3)nn1)CC2

Standard InChI:  InChI=1S/C37H46N7O2/c1-36(2,3)28-9-13-32(14-10-28)42-21-30(38-40-42)24-44(18-17-26-19-34(45-7)35(46-8)20-27(26)23-44)25-31-22-43(41-39-31)33-15-11-29(12-16-33)37(4,5)6/h9-16,19-22H,17-18,23-25H2,1-8H3/q+1

Standard InChI Key:  XTUSEEYVABWUSV-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  1  13   1
M  END

Alternative Forms

1. Parent:

   

   ALA5197227

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 620.82

Molecular Weight (Monoisotopic): 620.3708

AlogP: 6.73

#Rotatable Bonds: 8

Polar Surface Area: 79.88

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.55

References

1. Payne M, Bottomley AL, Och A, Hiscocks HG, Asmara AP, Harry EJ, Ung AT..  (2022)  Synthesis and biological evaluation of tetrahydroisoquinoline-derived antibacterial compounds.,  57  [PMID:35124457] [10.1016/j.bmc.2022.116648]

Source

Source(1):

• Scientific Literature