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

ID: ALA4520734

PubChem CID: 155542315

Max Phase: Preclinical

Molecular Formula: C24H24F2N4O2S

Molecular Weight: 470.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(Cc2c(C)noc2C)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2

Standard InChI:  InChI=1S/C24H24F2N4O2S/c1-12-17(13(2)32-30-12)6-14-10-28-22(31-3)19-9-24(20-5-4-16(25)8-21(20)26)15(7-18(14)19)11-33-23(27)29-24/h4-5,8,10,15H,6-7,9,11H2,1-3H3,(H2,27,29)/t15-,24-/m0/s1

Standard InChI Key:  WDOXRAVWGMXDFC-OWJWWREXSA-N

Molfile:  

 
     RDKit          2D

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   10.5987  -12.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081  -12.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1307  -13.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4221  -12.8741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9812  -15.3226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6048   -9.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1578   -9.3282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7515   -8.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9475   -8.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7779  -10.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3374   -8.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520734

   ---

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: 470.55

Molecular Weight (Monoisotopic): 470.1588

AlogP: 4.24

#Rotatable Bonds: 4

Polar Surface Area: 86.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.99

CX LogP: 4.52

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -0.66

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