SID534100

ID: ALA1996501

Chembl Id: CHEMBL1996501

PubChem CID: 5472255

Max Phase: Preclinical

Molecular Formula: C15H18N2O3S

Molecular Weight: 306.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(O)c1

Standard InChI:  InChI=1S/C15H18N2O3S/c1-4-20-14(19)12-9(2)17(3)15(21)16-13(12)10-6-5-7-11(18)8-10/h5-8,13,18H,4H2,1-3H3,(H,16,21)

Standard InChI Key:  RQRFWGMMFZZAKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1996501

   1-N-Methyl monastrol

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

Calculated Properties

Molecular Weight: 306.39

Molecular Weight (Monoisotopic): 306.1038

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 61.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.39

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -0.76

References

1. PubChem BioAssay data set, 

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(2):

• Scientific Literature
• PubChem BioAssays