(S)-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)-5-oxopyrrolidine-2-carboxamide hydrochloride

ID: ALA4531152

PubChem CID: 155546074

Max Phase: Preclinical

Molecular Formula: C39H47ClN6O4

Molecular Weight: 662.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H]3CCC(=O)N3)nn2)ccc2ccccc12.Cl

Standard InChI:  InChI=1S/C39H46N6O4.ClH/c1-26(2)20-22-48-34-17-14-27-9-3-5-12-31(27)37(34)38-32-13-6-4-10-28(32)15-18-35(38)49-25-30-24-45(44-43-30)23-29(11-7-8-21-40)41-39(47)33-16-19-36(46)42-33;/h3-6,9-10,12-15,17-18,24,26,29,33H,7-8,11,16,19-23,25,40H2,1-2H3,(H,41,47)(H,42,46);1H/t29-,33+;/m1./s1

Standard InChI Key:  UBIXVOFBOKNVRW-CGKOTPGWSA-N

Molfile:  

     RDKit          2D

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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: 662.84

Molecular Weight (Monoisotopic): 662.3581

AlogP: 6.15

#Rotatable Bonds: 16

Polar Surface Area: 133.39

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.21

CX Basic pKa: 10.14

CX LogP: 5.14

CX LogD: 2.79

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.37

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