ID: ALA3220568

Max Phase: Preclinical

Molecular Formula: C34H69N5O8S

Molecular Weight: 708.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCSC[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/C34H69N5O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-48-20-26-28(41)27(39)29(42)34(45-26)47-32-22(37)17-21(36)31(30(32)43)46-33-23(38)18-24(40)25(19-35)44-33/h21-34,40-43H,2-20,35-39H2,1H3/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33+,34+/m0/s1

Standard InChI Key:  NKJRFMRVRRBSTM-WBJXQPQYSA-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: 708.02

Molecular Weight (Monoisotopic): 707.4867

AlogP: 0.93

#Rotatable Bonds: 22

Polar Surface Area: 247.94

Molecular Species: BASE

HBA: 14

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.54

CX Basic pKa: 9.68

CX LogP: 1.56

CX LogD: -5.41

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: 0.76

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