ID: ALA4167822

Max Phase: Preclinical

Molecular Formula: C17H12N2O2S2

Molecular Weight: 340.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/C=C/c1cccs1

Standard InChI:  InChI=1S/C17H12N2O2S2/c20-15-14(10-4-8-13-9-5-11-23-13)16(21)19(17(22)18-15)12-6-2-1-3-7-12/h1-11H,(H,18,20,22)/b8-4+,14-10+

Standard InChI Key:  LRPFABRWUCECRW-QXAPVUDZSA-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: 340.43

Molecular Weight (Monoisotopic): 340.0340

AlogP: 3.14

#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: 7.22

CX Basic pKa:

CX LogP: 4.00

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -1.79

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