ID: ALA1650624

Max Phase: Preclinical

Molecular Formula: C8H11NOS

Molecular Weight: 169.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccc(=S)c(O)c1C

Standard InChI:  InChI=1S/C8H11NOS/c1-3-9-5-4-7(11)8(10)6(9)2/h4-5,10H,3H2,1-2H3

Standard InChI Key:  XTMONGQRZFRDAJ-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: 169.25

Molecular Weight (Monoisotopic): 169.0561

AlogP: 2.25

#Rotatable Bonds: 1

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: 13.52

CX Basic pKa:

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.65

Np Likeness Score: -0.86

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. Lin, Lucy, Turner, Lewis D., silhar, Peter, Pellett, Sabine, Johnson, Eric A., Janda, Kim D..  (2021)  Identification of 3-hydroxy-1,2-dimethylpyridine-4(1H)-thione as a metal-binding motif for the inhibition of botulinum neurotoxin A,  12  (1): [PMID:34046606] [10.1039/d0md00320d]

Source

Source(1):

• Scientific Literature