ID: ALA2261697

Max Phase: Preclinical

Molecular Formula: C13H14N2O2S

Molecular Weight: 262.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1

Standard InChI:  InChI=1S/C13H14N2O2S/c1-7-11(8(2)16)12(15-13(18)14-7)9-4-3-5-10(17)6-9/h3-6,12,17H,1-2H3,(H2,14,15,18)

Standard InChI Key:  CSAFSEHLAPBWRR-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: 262.33

Molecular Weight (Monoisotopic): 262.0776

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.38

CX Basic pKa:

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -0.65

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]

2. Damgaard M, Al-Khawaja A, Nittegaard-Nielsen M, Petersen RF, Wellendorph P, Frølund B..  (2017)  Monastrol, a 3,4-dihydropyrimidin-2(1H)-thione, as structural scaffold for the development of modulators for GHB high-affinity binding sites and α1β2δ GABAA receptors.,  138  [PMID:28683403] [10.1016/j.ejmech.2017.06.024]

Source

Source(1):

• Scientific Literature