sodium 1,4,7-triazonane-1,4,7-tris(carboxylodithioate)

ID: ALA4212352

Chembl Id: CHEMBL4212352

PubChem CID: 101806257

Max Phase: Preclinical

Molecular Formula: C9H12N3Na3S6

Molecular Weight: 357.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C([S-])N1CCN(C(=S)[S-])CCN(C(=S)[S-])CC1.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C9H15N3S6.3Na/c13-7(14)10-1-2-11(8(15)16)5-6-12(4-3-10)9(17)18;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18);;;/q;3*+1/p-3

Standard InChI Key:  CIAPVWCRNQKEAC-UHFFFAOYSA-K

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

Calculated Properties

Molecular Weight: 357.64

Molecular Weight (Monoisotopic): 356.9590

AlogP: 1.55

#Rotatable Bonds: ┄

Polar Surface Area: 9.72

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.52

CX Basic pKa: ┄

CX LogP: 3.37

CX LogD: -0.06

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.45

Np Likeness Score: -0.44

References

1. Zhang E, Wang MM, Huang SC, Xu SM, Cui DY, Bo YL, Bai PY, Hua YG, Xiao CL, Qin S..  (2018)  NOTA analogue: A first dithiocarbamate inhibitor of metallo-β-lactamases.,  28  (2): [PMID:29248295] [10.1016/j.bmcl.2017.10.074]

Source

Source(1):

• Scientific Literature