ID: ALA2334361

Max Phase: Preclinical

Molecular Formula: C13H22N6S2

Molecular Weight: 326.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCn1ccnc1.S=C(S)NCCCn1ccnc1

Standard InChI:  InChI=1S/C7H11N3S2.C6H11N3/c11-7(12)9-2-1-4-10-5-3-8-6-10;7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2,(H2,9,11,12);3,5-6H,1-2,4,7H2

Standard InChI Key:  RRZFGRRUEJHHRW-UHFFFAOYSA-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: 326.50

Molecular Weight (Monoisotopic): 326.1347

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

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