ID: ALA1650623

Max Phase: Preclinical

Molecular Formula: C9H13NOS

Molecular Weight: 183.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c(O)c(=S)ccn1CC

Standard InChI:  InChI=1S/C9H13NOS/c1-3-7-9(11)8(12)5-6-10(7)4-2/h5-6,11H,3-4H2,1-2H3

Standard InChI Key:  HMXGIMVMTIFQHT-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: 183.28

Molecular Weight (Monoisotopic): 183.0718

AlogP: 2.51

#Rotatable Bonds: 2

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: 13.51

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.71

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