ID: ALA2146995

Max Phase: Preclinical

Molecular Formula: C19H15F2NOS

Molecular Weight: 343.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccc(F)c(F)c2)cc1

Standard InChI:  InChI=1S/C19H15F2NOS/c1-12-19(23)18(24)8-9-22(12)11-13-2-4-14(5-3-13)15-6-7-16(20)17(21)10-15/h2-10,23H,11H2,1H3

Standard InChI Key:  FWABFNOPMJQOMS-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: 343.40

Molecular Weight (Monoisotopic): 343.0842

AlogP: 5.23

#Rotatable Bonds: 3

Polar Surface Area: 25.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.26

References

1. 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]

2. 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