(4aR,10aS)-10a-(2,4-difluorophenyl)-6-(2,6-dimethylbenzyl)-9-methoxy-4a,5,10,10a-tetrahydro-4H-[1,3]thiazino[5,4-g]isoquinolin-2-amine

ID: ALA4549145

PubChem CID: 155548834

Max Phase: Preclinical

Molecular Formula: C27H27F2N3OS

Molecular Weight: 479.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(Cc2c(C)cccc2C)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2

Standard InChI:  InChI=1S/C27H27F2N3OS/c1-15-5-4-6-16(2)20(15)9-17-13-31-25(33-3)22-12-27(23-8-7-19(28)11-24(23)29)18(10-21(17)22)14-34-26(30)32-27/h4-8,11,13,18H,9-10,12,14H2,1-3H3,(H2,30,32)/t18-,27-/m0/s1

Standard InChI Key:  WVRKURQZXYBXNI-MYUZEXMDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4549145

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.60

Molecular Weight (Monoisotopic): 479.1843

AlogP: 5.25

#Rotatable Bonds: 4

Polar Surface Area: 60.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.99

CX LogP: 6.85

CX LogD: 6.17

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.22

References

1. Blass BE..  (2019)  Tricyclic Inhibitors of β-Secretase and Their Methods of Use for the Treatment of Alzheimer's Disease.,  10  (1): [PMID:30655936] [10.1021/acsmedchemlett.8b00545]

Source

Source(1):

• Scientific Literature