ID: ALA4278702

Max Phase: Preclinical

Molecular Formula: C15H30NNaS2

Molecular Weight: 289.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCNC(=S)[S-].[Na+]

Standard InChI:  InChI=1S/C15H31NS2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15(17)18;/h2-14H2,1H3,(H2,16,17,18);/q;+1/p-1

Standard InChI Key:  UZNNKYOZQQKDPP-UHFFFAOYSA-M

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: 289.55

Molecular Weight (Monoisotopic): 289.1898

AlogP: 5.49

#Rotatable Bonds: 13

Polar Surface Area: 12.03

Molecular Species: ACID

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.04

CX Basic pKa:

CX LogP: 6.84

CX LogD: 5.70

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.26

Np Likeness Score: -0.24

References

1. Wang MM, Chu WC, Yang Y, Yang QQ, Qin SS, Zhang E..  (2018)  Dithiocarbamates: Efficient metallo-β-lactamase inhibitors with good antibacterial activity when combined with meropenem.,  28  (21): [PMID:30262427] [10.1016/j.bmcl.2018.09.028]

Source

Source(1):

• Scientific Literature