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

ID: ALA124167

Chembl Id: CHEMBL124167

PubChem CID: 11696403

Max Phase: Preclinical

Molecular Formula: C19H21N3OS2

Molecular Weight: 371.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H21N3OS2/c1-12(2)20-19-21-17-16(18(23)25-19)14-8-9-22(11-15(14)24-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)

Standard InChI Key:  MHKXRENUVBFXSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA124167

   11-Benzyl-5-(propan-2-ylamino)-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: 371.53

Molecular Weight (Monoisotopic): 371.1126

AlogP: 4.10

#Rotatable Bonds: 4

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.58

CX LogP: 4.51

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.73

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