ID: ALA2417986

Max Phase: Preclinical

Molecular Formula: C26H34N4O11S2

Molecular Weight: 642.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C26H34N4O11S2/c31-13-21(25(35)17-1-5-19(6-2-17)29(37)38)27-23(33)15-42-11-9-41-10-12-43-16-24(34)28-22(14-32)26(36)18-3-7-20(8-4-18)30(39)40/h1-8,21-22,25-26,31-32,35-36H,9-16H2,(H,27,33)(H,28,34)/t21-,22-,25-,26-/m1/s1

Standard InChI Key:  UWRAZWKNSJBQQJ-SAZLYLDSSA-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: 642.71

Molecular Weight (Monoisotopic): 642.1665

AlogP: 0.71

#Rotatable Bonds: 20

Polar Surface Area: 234.63

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa:

CX LogP: -0.32

CX LogD: -0.32

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: -0.54

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