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

ID: ALA355626

Chembl Id: CHEMBL355626

PubChem CID: 11545571

Max Phase: Preclinical

Molecular Formula: C22H19N3O2S

Molecular Weight: 389.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc(Nc2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3

Standard InChI:  InChI=1S/C22H19N3O2S/c26-21-19-17-11-12-25(13-15-7-3-1-4-8-15)14-18(17)28-20(19)24-22(27-21)23-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,24)

Standard InChI Key:  NHAHPCBTIKODHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA355626

   5-Anilino-11-benzyl-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: 389.48

Molecular Weight (Monoisotopic): 389.1198

AlogP: 4.55

#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: 5.19

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.51

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