ID: ALA4164820

Max Phase: Preclinical

Molecular Formula: C17H12N2O2S

Molecular Weight: 308.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=S)NC(=O)C1=C/C=C/c1cccc2ccccc12

Standard InChI:  InChI=1S/C17H12N2O2S/c20-15-14(16(21)19-17(22)18-15)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-10H,(H2,18,19,20,21,22)/b8-4+

Standard InChI Key:  GJNFROAPKWKRER-XBXARRHUSA-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: 308.36

Molecular Weight (Monoisotopic): 308.0619

AlogP: 2.31

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

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: 3.19

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -0.71

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