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

ID: ALA106681

Chembl Id: CHEMBL106681

PubChem CID: 11538212

Max Phase: Preclinical

Molecular Formula: C20H21N3O3S

Molecular Weight: 383.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc(N2CCOCC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3

Standard InChI:  InChI=1S/C20H21N3O3S/c24-19-17-15-6-7-22(12-14-4-2-1-3-5-14)13-16(15)27-18(17)21-20(26-19)23-8-10-25-11-9-23/h1-5H,6-13H2

Standard InChI Key:  RVGOQDHSICIQEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA106681

   11-Benzyl-5-morpholin-4-yl-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: 383.47

Molecular Weight (Monoisotopic): 383.1304

AlogP: 2.64

#Rotatable Bonds: 3

Polar Surface Area: 58.81

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 3.33

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.72

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