7-benzoyl-5,6,7,8-tetrahydro-2-(dimethylamino)-4H-pyrido[4',3':4,5]thieno[2,3-d][1,3]oxazin-4-one

ID: ALA109867

Chembl Id: CHEMBL109867

PubChem CID: 11717359

Max Phase: Preclinical

Molecular Formula: C18H17N3O3S

Molecular Weight: 355.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nc2sc3c(c2c(=O)o1)CCN(C(=O)c1ccccc1)C3

Standard InChI:  InChI=1S/C18H17N3O3S/c1-20(2)18-19-15-14(17(23)24-18)12-8-9-21(10-13(12)25-15)16(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

Standard InChI Key:  DZXJXBFNYWTJJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA109867

   11-Benzoyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

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: 355.42

Molecular Weight (Monoisotopic): 355.0991

AlogP: 2.51

#Rotatable Bonds: 2

Polar Surface Area: 66.65

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.50

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.58

References

1. Pietsch M, Gütschow M..  (2005)  Synthesis of tricyclic 1,3-oxazin-4-ones and kinetic analysis of cholesterol esterase and acetylcholinesterase inhibition.,  48  (26): [PMID:16366609] [10.1021/jm0508639]

Source

Source(1):

• Scientific Literature