ID: ALA2417984

Max Phase: Preclinical

Molecular Formula: C44H85N7O15S5

Molecular Weight: 1112.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[C@@H]1C[C@@H](C(=O)NC([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCSSCCOCCSC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)N(C)C1

Standard InChI:  InChI=1S/C44H85N7O15S5/c1-5-6-22-15-26(51(3)19-22)41(59)50-31(40-35(56)34(55)36(57)44(66-40)67-4)21(2)69-12-8-61-10-14-71-70-13-9-60-7-11-68-20-29-32(53)30(49)33(54)43(63-29)65-39-24(47)16-23(46)38(37(39)58)64-42-25(48)17-27(52)28(18-45)62-42/h21-40,42-44,52-58H,5-20,45-49H2,1-4H3,(H,50,59)/t21-,22-,23+,24-,25-,26+,27+,28-,29-,30+,31?,32-,33-,34+,35-,36-,37+,38-,39+,40-,42-,43+,44-/m1/s1

Standard InChI Key:  ZWWDTHPQQGYQFN-GXXNRNNYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1112.53

Molecular Weight (Monoisotopic): 1111.4707

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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