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

ID: ALA168210

Chembl Id: CHEMBL168210

PubChem CID: 13775670

Max Phase: Preclinical

Molecular Formula: C22H25N3OS2

Molecular Weight: 411.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1sc(NC2CCCCC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3

Standard InChI:  InChI=1S/C22H25N3OS2/c26-21-19-17-11-12-25(13-15-7-3-1-4-8-15)14-18(17)27-20(19)24-22(28-21)23-16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,23,24)

Standard InChI Key:  AKATXXKISYUURO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA168210

   11-Benzyl-5-(cyclohexylamino)-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: 411.60

Molecular Weight (Monoisotopic): 411.1439

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.58

CX LogP: 5.53

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.59

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