ID: ALA10247

Max Phase: Unknown

Molecular Formula: C12H15NO3S

Molecular Weight: 253.32

Molecule Type: Small molecule

Representations

Synonyms (3): Dl-thiorphan | Thiorphan | NSC-727676
Synonyms from Alternative Forms(3):

Canonical SMILES:  O=C(O)CNC(=O)C(CS)Cc1ccccc1

Standard InChI:  InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)

Standard InChI Key:  LJJKNPQAGWVLDQ-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 253.32

Molecular Weight (Monoisotopic): 253.0773

AlogP: 0.98

#Rotatable Bonds: 6

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.02

CX Basic pKa:

CX LogP: 1.46

CX LogD: -1.69

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: -0.18

References

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28. PubChem BioAssay data set, 

29. PubChem BioAssay data set, 

30. PubChem BioAssay data set, 

31. PubChem BioAssay data set, 

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41. Unpublished dataset, 

Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• Active Ingredient of a Prodrug
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6