ID: ALA2419779

Max Phase: Preclinical

Molecular Formula: C13H13N3OS

Molecular Weight: 259.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1cc(/C=C/c2ccc(O)cc2)nc(N)n1

Standard InChI:  InChI=1S/C13H13N3OS/c1-18-12-8-10(15-13(14)16-12)5-2-9-3-6-11(17)7-4-9/h2-8,17H,1H3,(H2,14,15,16)/b5-2+

Standard InChI Key:  WSSWTZKODPCZAQ-GORDUTHDSA-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: 259.33

Molecular Weight (Monoisotopic): 259.0779

AlogP: 2.66

#Rotatable Bonds: 3

Polar Surface Area: 72.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.97

CX Basic pKa: 4.21

CX LogP: 3.39

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -0.30

References

1. Suryawanshi SN, Kumar S, Shivahare R, Pandey S, Tiwari A, Gupta S..  (2013)  Design, synthesis and biological evaluation of aryl pyrimidine derivatives as potential leishmanicidal agents.,  23  (18): [PMID:23910597] [10.1016/j.bmcl.2013.06.060]

Source

Source(1):

• Scientific Literature