N-((R)-6-Amino-1-(4-((((I)-2'-(isopentyloxy)-[1,1'-binaphthalen]-2-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)hexan-2-yl)furan-2-carboxamide.hydrochloride

ID: ALA4475751

PubChem CID: 155537999

Max Phase: Preclinical

Molecular Formula: C39H44ClN5O4

Molecular Weight: 645.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccco3)nn2)ccc2ccccc12.Cl

Standard InChI:  InChI=1S/C39H43N5O4.ClH/c1-27(2)20-23-47-34-18-16-28-10-3-5-13-32(28)37(34)38-33-14-6-4-11-29(33)17-19-35(38)48-26-31-25-44(43-42-31)24-30(12-7-8-21-40)41-39(45)36-15-9-22-46-36;/h3-6,9-11,13-19,22,25,27,30H,7-8,12,20-21,23-24,26,40H2,1-2H3,(H,41,45);1H/t30-;/m1./s1

Standard InChI Key:  CYAKAWNYSLELIJ-VNUFCWELSA-N

Molfile:  

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 645.80

Molecular Weight (Monoisotopic): 645.3315

AlogP: 7.78

#Rotatable Bonds: 16

Polar Surface Area: 117.43

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 6.97

CX LogD: 4.36

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -0.64

References

1. Tague AJ, Putsathit P, Hammer KA, Wales SM, Knight DR, Riley TV, Keller PA, Pyne SG..  (2019)  Cationic biaryl 1,2,3-triazolyl peptidomimetic amphiphiles: synthesis, antibacterial evaluation and preliminary mechanism of action studies.,  168  [PMID:30831407] [10.1016/j.ejmech.2019.02.013]

Source

Source(1):

• Scientific Literature