ID: ALA4160028

Max Phase: Preclinical

Molecular Formula: C13H12N2O2S2

Molecular Weight: 292.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C(=O)/C(=C\C=C\c2cccs2)C(=O)NC1=S

Standard InChI:  InChI=1S/C13H12N2O2S2/c1-2-15-12(17)10(11(16)14-13(15)18)7-3-5-9-6-4-8-19-9/h3-8H,2H2,1H3,(H,14,16,18)/b5-3+,10-7-

Standard InChI Key:  WMPWPEDILCENGS-JEFLAVHQSA-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: 292.39

Molecular Weight (Monoisotopic): 292.0340

AlogP: 1.95

#Rotatable Bonds: 3

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.52

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: -1.92

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