ID: ALA2261432

Max Phase: Preclinical

Molecular Formula: C16H18N2O3S

Molecular Weight: 318.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1ccccc1

Standard InChI:  InChI=1S/C16H18N2O3S/c1-10-14(11(2)19)15(12-6-4-3-5-7-12)18-16(17-10)22-9-8-13(20)21/h3-7,15H,8-9H2,1-2H3,(H,17,18)(H,20,21)

Standard InChI Key:  UKKLVFSCEPWYNJ-UHFFFAOYSA-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: 318.40

Molecular Weight (Monoisotopic): 318.1038

AlogP: 2.76

#Rotatable Bonds: 5

Polar Surface Area: 78.76

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.73

CX Basic pKa: 6.21

CX LogP: 0.65

CX LogD: -0.46

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.72

References

1. Saudi MNS, Gaafar MR, El-Azzouni MZ, Ibrahim MA, Eissa MM.  (2008)  Synthesis and evaluation of some pyrimidine analogs against toxoplasmosis,  17  (9): [10.1007/s00044-008-9097-0]

Source

Source(1):

• Scientific Literature