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

ID: ALA173350

Chembl Id: CHEMBL173350

PubChem CID: 11582873

Max Phase: Preclinical

Molecular Formula: C23H19N3O2S2

Molecular Weight: 433.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2sc3c(c2c(=O)s1)CCN(Cc1ccccc1)C3)c1ccccc1

Standard InChI:  InChI=1S/C23H19N3O2S2/c27-20(16-9-5-2-6-10-16)24-23-25-21-19(22(28)30-23)17-11-12-26(14-18(17)29-21)13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,24,25,27)

Standard InChI Key:  QDDVJCPULGTTAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA173350

   N-(11-benzyl-3-oxo-4,8-dithia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)benzamide

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: 433.56

Molecular Weight (Monoisotopic): 433.0919

AlogP: 4.53

#Rotatable Bonds: 4

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.38

CX Basic pKa: 6.57

CX LogP: 5.24

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.75

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