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

ID: ALA107573

Chembl Id: CHEMBL107573

PubChem CID: 11681662

Max Phase: Preclinical

Molecular Formula: C18H19N3O2S

Molecular Weight: 341.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3

Standard InChI Key:  BXEWHWSBDCZQEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA107573

   11-Benzyl-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: 341.44

Molecular Weight (Monoisotopic): 341.1198

AlogP: 2.87

#Rotatable Bonds: 3

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: 3.55

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.47

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