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

ID: ALA4514115

PubChem CID: 155539007

Max Phase: Preclinical

Molecular Formula: C41H46ClN5O3

Molecular Weight: 655.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccccc3)nn2)ccc2ccccc12.Cl

Standard InChI:  InChI=1S/C41H45N5O3.ClH/c1-29(2)23-25-48-37-21-19-30-12-6-8-17-35(30)39(37)40-36-18-9-7-13-31(36)20-22-38(40)49-28-34-27-46(45-44-34)26-33(16-10-11-24-42)43-41(47)32-14-4-3-5-15-32;/h3-9,12-15,17-22,27,29,33H,10-11,16,23-26,28,42H2,1-2H3,(H,43,47);1H/t33-;/m1./s1

Standard InChI Key:  UGVXEOFQJPRFCD-MGDILKBHSA-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: 655.84

Molecular Weight (Monoisotopic): 655.3522

AlogP: 8.18

#Rotatable Bonds: 16

Polar Surface Area: 104.29

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 7.91

CX LogD: 5.30

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -0.48

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