ID: ALA1650620

Max Phase: Preclinical

Molecular Formula: C7H9NOS

Molecular Weight: 155.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(O)c(=S)ccn1C

Standard InChI:  InChI=1S/C7H9NOS/c1-5-7(9)6(10)3-4-8(5)2/h3-4,9H,1-2H3

Standard InChI Key:  SVOBTPSWHFSTQO-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: 155.22

Molecular Weight (Monoisotopic): 155.0405

AlogP: 1.77

#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: 13.51

CX Basic pKa:

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.58

Np Likeness Score: -0.55

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]

4. 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]

5. 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