7-benzyl-2-(N-benzyl-N-methyl-amino)-5,6,7,8-tetrahydro-4H-pyrido[4',3':4,5]thieno[2,3-d][1,3]oxazin-4-one

ID: ALA363742

Chembl Id: CHEMBL363742

PubChem CID: 11704407

Max Phase: Preclinical

Molecular Formula: C24H23N3O2S

Molecular Weight: 417.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)c1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3

Standard InChI:  InChI=1S/C24H23N3O2S/c1-26(14-17-8-4-2-5-9-17)24-25-22-21(23(28)29-24)19-12-13-27(16-20(19)30-22)15-18-10-6-3-7-11-18/h2-11H,12-16H2,1H3

Standard InChI Key:  TUOXIEYCRRNYFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA363742

   11-Benzyl-5-[benzyl(methyl)amino]-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: 417.53

Molecular Weight (Monoisotopic): 417.1511

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 49.58

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 5.27

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.41

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