ID: ALA3220800

Max Phase: Preclinical

Molecular Formula: C32H62N8O8

Molecular Weight: 686.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCc1cn(C[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)nn1

Standard InChI:  InChI=1S/C32H62N8O8/c1-2-3-4-5-6-7-8-9-10-11-12-18-16-40(39-38-18)17-24-26(42)25(37)27(43)32(46-24)48-30-20(35)13-19(34)29(28(30)44)47-31-21(36)14-22(41)23(15-33)45-31/h16,19-32,41-44H,2-15,17,33-37H2,1H3/t19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32+/m0/s1

Standard InChI Key:  NIHXPPOFFKPESS-GWEZSMEQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 686.90

Molecular Weight (Monoisotopic): 686.4691

AlogP: -1.53

#Rotatable Bonds: 18

Polar Surface Area: 278.65

Molecular Species: BASE

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.53

CX Basic pKa: 9.68

CX LogP: -0.66

CX LogD: -7.63

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: 0.49

References

1. Herzog IM, Feldman M, Eldar-Boock A, Satchi-Fainaro R, Fridman M.  (2013)  Design of membrane targeting tobramycin-based cationic amphiphiles with reduced hemolytic activity,  4  (1): [10.1039/C2MD20162C]

Source

Source(1):

• Scientific Literature