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

ID: ALA109318

Chembl Id: CHEMBL109318

PubChem CID: 11610081

Max Phase: Preclinical

Molecular Formula: C19H21N3O2S

Molecular Weight: 355.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H21N3O2S/c1-12(2)20-19-21-17-16(18(23)24-19)14-8-9-22(11-15(14)25-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)

Standard InChI Key:  GVAVZHDTBPDDGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA109318

   11-Benzyl-5-(propan-2-ylamino)-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: 355.46

Molecular Weight (Monoisotopic): 355.1354

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 58.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 4.06

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.54

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