3-hydroxy-4H-pyran-4-thione

ID: ALA1649594

Chembl Id: CHEMBL1649594

Cas Number: 89282-30-4

PubChem CID: 11355488

Max Phase: Preclinical

Molecular Formula: C5H4O2S

Molecular Weight: 128.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1coccc1=S

Standard InChI:  InChI=1S/C5H4O2S/c6-4-3-7-2-1-5(4)8/h1-3,6H

Standard InChI Key:  PVQRWPNLEMQCSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1649594

   3-Hydroxy-4H-pyran-4-thione

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: 128.15

Molecular Weight (Monoisotopic): 127.9932

AlogP: 1.71

#Rotatable Bonds: ┄

Polar Surface Area: 33.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.28

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.54

Np Likeness Score: 0.50

References

1. Jacobsen JA, Fullagar JL, Miller MT, Cohen SM..  (2011)  Identifying chelators for metalloprotein inhibitors using a fragment-based approach.,  54  (2): [PMID:21189019] [10.1021/jm101266s]

2. Park E, Song KH, Kim D, Lee M, Van Manh N, Kim H, Hong KB, Lee J, Song JY, Kang S..  (2022)  2-Amino-1,3,4-thiadiazoles as Glutaminyl Cyclases Inhibitors Increase Phagocytosis through Modification of CD47-SIRPα Checkpoint.,  13  (9.0): [PMID:36105338] [10.1021/acsmedchemlett.2c00256]

3. Arshad JZ, Hanif M..  (2022)  Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors.,  13  (10.0): [PMID:36325396] [10.1039/d2md00175f]

Source

Source(1):

• Scientific Literature