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

ID: ALA108803

Chembl Id: CHEMBL108803

PubChem CID: 14150095

Max Phase: Preclinical

Molecular Formula: C16H15N3OS2

Molecular Weight: 329.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2sc3c(c2c(=O)s1)CCN(Cc1ccccc1)C3

Standard InChI:  InChI=1S/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)

Standard InChI Key:  LQMHETJXEAGMOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA108803

   5-Amino-11-benzyl-4,8-dithia-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: 329.45

Molecular Weight (Monoisotopic): 329.0657

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 59.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.58

CX LogP: 3.45

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.71

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