ID: ALA4170805

Max Phase: Preclinical

Molecular Formula: C11H8N2O2S2

Molecular Weight: 264.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=S)NC(=O)C1=C/C=C/c1cccs1

Standard InChI:  InChI=1S/C11H8N2O2S2/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+

Standard InChI Key:  NLTGIJOCUNKUCA-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: 264.33

Molecular Weight (Monoisotopic): 264.0027

AlogP: 1.22

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.44

CX Basic pKa:

CX LogP: 2.11

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.48

Np Likeness Score: -1.57

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]

Source

Source(1):

• Scientific Literature