N-(3,4-Bis((6-guanidinohexyl)oxy)benzyl)nonanamide

ID: ALA5285269

Chembl Id: CHEMBL5285269

Max Phase: Preclinical

Molecular Formula: C30H55N7O3

Molecular Weight: 561.82

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(=O)NCc1ccc(OCCCCCCNC(=N)N)c(OCCCCCCNC(=N)N)c1

Standard InChI:  InChI=1S/C30H55N7O3/c1-2-3-4-5-6-11-16-28(38)37-24-25-17-18-26(39-21-14-9-7-12-19-35-29(31)32)27(23-25)40-22-15-10-8-13-20-36-30(33)34/h17-18,23H,2-16,19-22,24H2,1H3,(H,37,38)(H4,31,32,35)(H4,33,34,36)

Standard InChI Key:  PADBGRLZVGGFPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285269

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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: 561.82

Molecular Weight (Monoisotopic): 561.4366

AlogP: 4.90

#Rotatable Bonds: 25

Polar Surface Area: 171.36

Molecular Species: BASE

HBA: 5

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 12.49

CX LogP: 4.64

CX LogD: -0.19

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.05

Np Likeness Score: -0.23

References

1. Cai Q, Yu Q, Liang W, Li H, Liu J, Li H, Chen Y, Fang S, Zhong R, Liu S, Lin S..  (2022)  Membrane-Active Nonivamide Derivatives as Effective Broad-Spectrum Antimicrobials: Rational Design, Synthesis, and Biological Evaluation.,  65  (24.0): [PMID:36510819] [10.1021/acs.jmedchem.2c01604]

Source

Source(1):

• Scientific Literature