ID: ALA2417987

Max Phase: Preclinical

Molecular Formula: C44H88N10O18S4

Molecular Weight: 1173.51

Molecule Type: Unknown

Representations

Canonical SMILES:  NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CSCCOCCSSCCOCCSC[C@H]4O[C@@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6O[C@H](CN)[C@@H](O)C[C@H]6N)[C@@H](N)C[C@H]5N)[C@H](O)[C@@H](N)[C@@H]4O)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O

Standard InChI:  InChI=1S/C44H88N10O18S4/c45-13-25-23(55)11-21(51)41(65-25)69-37-17(47)9-19(49)39(35(37)61)71-43-33(59)29(53)31(57)27(67-43)15-73-5-1-63-3-7-75-76-8-4-64-2-6-74-16-28-32(58)30(54)34(60)44(68-28)72-40-20(50)10-18(48)38(36(40)62)70-42-22(52)12-24(56)26(14-46)66-42/h17-44,55-62H,1-16,45-54H2/t17-,18-,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,43-,44-/m0/s1

Standard InChI Key:  DRKCFEIKVASKQV-DHDHKMQLSA-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: 1173.51

Molecular Weight (Monoisotopic): 1172.5161

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