ID: ALA4165444

Max Phase: Preclinical

Molecular Formula: C11H8N2O3S

Molecular Weight: 248.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=S)NC(=O)C1=C/C=C/c1ccco1

Standard InChI:  InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(17)12-9)5-1-3-7-4-2-6-16-7/h1-6H,(H2,12,13,14,15,17)/b3-1+

Standard InChI Key:  FZPZMDRQJKKBQQ-HNQUOIGGSA-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: 248.26

Molecular Weight (Monoisotopic): 248.0256

AlogP: 0.75

#Rotatable Bonds: 2

Polar Surface Area: 71.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.44

CX Basic pKa:

CX LogP: 1.26

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.46

Np Likeness Score: -0.99

References

1. Ramisetti SR, Pandey MK, Lee SY, Karelia D, Narayan S, Amin S, Sharma AK..  (2018)  Design and synthesis of novel thiobarbituric acid derivatives targeting both wild-type and BRAF-mutated melanoma cells.,  143  [PMID:29133035] [10.1016/j.ejmech.2017.11.006]

2. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

Source

Source(1):

• Scientific Literature