ID: ALA2334359

Max Phase: Preclinical

Molecular Formula: C8H13K3N4S6

Molecular Weight: 360.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=C([S-])NCCN(CCNC(=S)[S-])CNC(=S)[S-].[K+].[K+].[K+]

Standard InChI:  InChI=1S/C8H16N4S6.3K/c13-6(14)9-1-3-12(5-11-8(17)18)4-2-10-7(15)16;;;/h1-5H2,(H2,9,13,14)(H2,10,15,16)(H2,11,17,18);;;/q;3*+1/p-3

Standard InChI Key:  WBYHHFUVSQHWAP-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

Properties

Molecular Weight: 360.65

Molecular Weight (Monoisotopic): 359.9699

AlogP: 0.66

#Rotatable Bonds: 8

Polar Surface Area: 39.33

Molecular Species: ACID

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.10

CX Basic pKa: 6.19

CX LogP: 2.17

CX LogD: -0.34

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.22

Np Likeness Score: -0.62

References

1. Syrjänen L, Tolvanen ME, Hilvo M, Vullo D, Carta F, Supuran CT, Parkkila S..  (2013)  Characterization, bioinformatic analysis and dithiocarbamate inhibition studies of two new α-carbonic anhydrases, CAH1 and CAH2, from the fruit fly Drosophila melanogaster.,  21  (6): [PMID:22989910] [10.1016/j.bmc.2012.08.046]

Source

Source(1):

• Scientific Literature