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

ID: ALA184251

Chembl Id: CHEMBL184251

PubChem CID: 11648613

Max Phase: Preclinical

Molecular Formula: C26H27N3O4S

Molecular Weight: 477.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CCN(Cc2ccccc2)C4)cc1OC

Standard InChI:  InChI=1S/C26H27N3O4S/c1-28(14-18-9-10-20(31-2)21(13-18)32-3)26-27-24-23(25(30)33-26)19-11-12-29(16-22(19)34-24)15-17-7-5-4-6-8-17/h4-10,13H,11-12,14-16H2,1-3H3

Standard InChI Key:  LPYHCNUDPSUTOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA184251

   11-Benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-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: 477.59

Molecular Weight (Monoisotopic): 477.1722

AlogP: 4.46

#Rotatable Bonds: 7

Polar Surface Area: 68.04

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 4.96

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.27

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