ID: ALA2261699

Max Phase: Preclinical

Molecular Formula: C16H18N2O2S

Molecular Weight: 302.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=S)NC1/C=C\c1ccccc1

Standard InChI:  InChI=1S/C16H18N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-10,13H,3H2,1-2H3,(H2,17,18,21)/b10-9-

Standard InChI Key:  AMECLYLJNKGTGH-KTKRTIGZSA-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: 302.40

Molecular Weight (Monoisotopic): 302.1089

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.88

CX Basic pKa:

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -0.49

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