ID: ALA3220564

Max Phase: Preclinical

Molecular Formula: C33H66N6O9

Molecular Weight: 690.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC(=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/C33H66N6O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(41)39-18-24-27(42)26(38)28(43)33(46-24)48-31-20(36)15-19(35)30(29(31)44)47-32-21(37)16-22(40)23(17-34)45-32/h19-24,26-33,40,42-44H,2-18,34-38H2,1H3,(H,39,41)/t19-,20+,21+,22-,23+,24+,26-,27+,28+,29-,30+,31-,32+,33+/m0/s1

Standard InChI Key:  YVVWUYARELYREI-SGHSHGJASA-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: 690.92

Molecular Weight (Monoisotopic): 690.4891

AlogP: -1.08

#Rotatable Bonds: 20

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: -0.73

CX LogD: -7.42

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: 0.71

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