ID: ALA4285791

Max Phase: Preclinical

Molecular Formula: C17H14N2O4S

Molecular Weight: 342.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1

Standard InChI:  InChI=1S/C17H14N2O4S/c1-23-13-6-2-11(3-7-13)12-4-8-14(9-5-12)24-15-10-16(20)19(22)17(21)18-15/h2-10,22H,1H3,(H,18,21)

Standard InChI Key:  YLHZCZYVZCUNFO-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: 342.38

Molecular Weight (Monoisotopic): 342.0674

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 84.32

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.52

CX Basic pKa:

CX LogP: 3.05

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.37

References

1. Wang L, Tang J, Huber AD, Casey MC, Kirby KA, Wilson DJ, Kankanala J, Xie J, Parniak MA, Sarafianos SG, Wang Z..  (2018)  6-Arylthio-3-hydroxypyrimidine-2,4-diones potently inhibited HIV reverse transcriptase-associated RNase H with antiviral activity.,  156  [PMID:30031976] [10.1016/j.ejmech.2018.07.039]

2. Wang L, Edwards TC, Sahani RL, Xie J, Aihara H, Geraghty RJ, Wang Z..  (2021)  Metal binding 6-arylthio-3-hydroxypyrimidine-2,4-diones inhibited human cytomegalovirus by targeting the pUL89 endonuclease of the terminase complex.,  222  [PMID:34147908] [10.1016/j.ejmech.2021.113640]

Source

Source(1):

• Scientific Literature