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

ID: ALA323163

Chembl Id: CHEMBL323163

PubChem CID: 11522512

Max Phase: Preclinical

Molecular Formula: C16H15N3O2S

Molecular Weight: 313.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3

Standard InChI:  InChI=1S/C16H15N3O2S/c17-16-18-14-13(15(20)21-16)11-6-7-19(9-12(11)22-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)

Standard InChI Key:  HBUJNXVMIKVGHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA323163

   5-Amino-11-benzyl-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: 313.38

Molecular Weight (Monoisotopic): 313.0885

AlogP: 2.39

#Rotatable Bonds: 2

Polar Surface Area: 72.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 3.01

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.50

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