ID: ALA2418137

Max Phase: Preclinical

Molecular Formula: C22H42N2O6S3

Molecular Weight: 526.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCS)N(C)C1

Standard InChI:  InChI=1S/C22H42N2O6S3/c1-5-6-14-11-15(24(3)12-14)21(28)23-16(13(2)33-10-8-29-7-9-31)20-18(26)17(25)19(27)22(30-20)32-4/h13-20,22,25-27,31H,5-12H2,1-4H3,(H,23,28)/t13-,14-,15+,16+,17+,18-,19-,20-,22-/m1/s1

Standard InChI Key:  RQLNCHYBLIFRLS-AAAIZHQZSA-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: 526.79

Molecular Weight (Monoisotopic): 526.2205

AlogP: 0.83

#Rotatable Bonds: 13

Polar Surface Area: 111.49

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.97

CX Basic pKa: 7.80

CX LogP: 1.24

CX LogD: 0.69

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.18

Np Likeness Score: 0.32

References

1. Berkov-Zrihen Y, Green KD, Labby KJ, Feldman M, Garneau-Tsodikova S, Fridman M..  (2013)  Synthesis and evaluation of hetero- and homodimers of ribosome-targeting antibiotics: antimicrobial activity, in vitro inhibition of translation, and drug resistance.,  56  (13): [PMID:23786357] [10.1021/jm400707f]

Source

Source(1):

• Scientific Literature