ID: ALA120563

Max Phase: Phase

Molecular Formula: C6H12N2S4

Molecular Weight: 240.44

Molecule Type: Small molecule

Representations

Synonyms (6): NSC-1771 | NSC-49512 | NSC-59637 | NSC-622696 | SQ 1489 | SQ-1489
Synonyms from Alternative Forms(6):

Canonical SMILES:  CN(C)C(=S)SSC(=S)N(C)C

Standard InChI:  InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

Standard InChI Key:  KUAZQDVKQLNFPE-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 240.44

Molecular Weight (Monoisotopic): 239.9883

AlogP: 2.06

#Rotatable Bonds: 0

Polar Surface Area: 6.48

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.47

Np Likeness Score: -0.64

References

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6