ID: ALA2417989

Max Phase: Preclinical

Molecular Formula: C15H22N2O6S2

Molecular Weight: 390.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H22N2O6S2/c18-9-13(16-14(19)10-25-8-6-23-5-7-24)15(20)11-1-3-12(4-2-11)17(21)22/h1-4,13,15,18,20,24H,5-10H2,(H,16,19)/t13-,15-/m1/s1

Standard InChI Key:  KWRNJIKBZOIYEV-UKRRQHHQSA-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: 390.48

Molecular Weight (Monoisotopic): 390.0919

AlogP: 0.78

#Rotatable Bonds: 12

Polar Surface Area: 121.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.97

CX Basic pKa:

CX LogP: 0.31

CX LogD: 0.31

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.18

Np Likeness Score: -0.89

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