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

ID: ALA107585

Chembl Id: CHEMBL107585

PubChem CID: 11655815

Max Phase: Preclinical

Molecular Formula: C27H28N4O2S

Molecular Weight: 472.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc(N2CCN(Cc3ccccc3)CC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3

Standard InChI:  InChI=1S/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2

Standard InChI Key:  PFMJBZVBOKMJMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA107585

   11-Benzyl-5-(4-benzylpiperazin-1-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: 472.61

Molecular Weight (Monoisotopic): 472.1933

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 52.82

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.34

CX LogP: 5.12

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.33

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