ID: ALA4277935

Max Phase: Preclinical

Molecular Formula: C16H11ClN2O3S

Molecular Weight: 346.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(Sc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O

Standard InChI:  InChI=1S/C16H11ClN2O3S/c17-12-6-4-10(5-7-12)11-2-1-3-13(8-11)23-14-9-15(20)19(22)16(21)18-14/h1-9,22H,(H,18,21)

Standard InChI Key:  JWNGNXCNIMNVGU-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: 346.80

Molecular Weight (Monoisotopic): 346.0179

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 75.09

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.52

CX Basic pKa:

CX LogP: 3.81

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: -0.67

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