ID: ALA1650621

Max Phase: Preclinical

Molecular Formula: C6H7NOS

Molecular Weight: 141.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cccc(O)c1=S

Standard InChI:  InChI=1S/C6H7NOS/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3

Standard InChI Key:  SQEXIHSVVCJZTQ-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: 141.19

Molecular Weight (Monoisotopic): 141.0248

AlogP: 1.46

#Rotatable Bonds: 0

Polar Surface Area: 25.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.39

CX Basic pKa:

CX LogP: 0.88

CX LogD: 0.88

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.55

Np Likeness Score: -0.90

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. Garner AL, Struss AK, Fullagar JL, Agrawal A, Moreno AY, Cohen SM, Janda KD..  (2012)  3-Hydroxy-1-alkyl-2-methylpyridine-4(1H)-thiones: Inhibition of the Pseudomonas aeruginosa Virulence Factor LasB.,  3  (8): [PMID:23181168] [10.1021/ml300128f]

3. 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]

Source

Source(1):

• Scientific Literature