ID: ALA3220566

Max Phase: Preclinical

Molecular Formula: C30H61N5O8S

Molecular Weight: 651.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCSC[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/C30H61N5O8S/c1-2-3-4-5-6-7-8-9-10-11-12-44-16-22-24(37)23(35)25(38)30(41-22)43-28-18(33)13-17(32)27(26(28)39)42-29-19(34)14-20(36)21(15-31)40-29/h17-30,36-39H,2-16,31-35H2,1H3/t17-,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-,29+,30+/m0/s1

Standard InChI Key:  HUMMQDYMESNEER-YORCEOIRSA-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: 651.91

Molecular Weight (Monoisotopic): 651.4241

AlogP: -0.63

#Rotatable Bonds: 18

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: -0.22

CX LogD: -7.19

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: 0.83

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]

2. Fosso MY, Shrestha SK, Green KD, Garneau-Tsodikova S..  (2015)  Synthesis and Bioactivities of Kanamycin B-Derived Cationic Amphiphiles.,  58  (23): [PMID:26592740] [10.1021/acs.jmedchem.5b01375]

Source

Source(1):

• Scientific Literature