ID: ALA3220565

Max Phase: Preclinical

Molecular Formula: C35H70N6O9

Molecular Weight: 718.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O

Standard InChI:  InChI=1S/C35H70N6O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27(43)41-20-26-29(44)28(40)30(45)35(48-26)50-33-22(38)17-21(37)32(31(33)46)49-34-23(39)18-24(42)25(19-36)47-34/h21-26,28-35,42,44-46H,2-20,36-40H2,1H3,(H,41,43)/t21-,22+,23+,24-,25+,26+,28-,29+,30+,31-,32+,33-,34+,35+/m0/s1

Standard InChI Key:  NYIKGRGEAXOUJA-SBYGVALCSA-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: 718.98

Molecular Weight (Monoisotopic): 718.5204

AlogP: -0.30

#Rotatable Bonds: 22

Polar Surface Area: 277.04

Molecular Species: BASE

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.53

CX Basic pKa: 9.54

CX LogP: 0.16

CX LogD: -6.53

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: 0.69

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