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

ID: ALA4526561

PubChem CID: 154031827

Max Phase: Preclinical

Molecular Formula: C26H25F2N3O2S

Molecular Weight: 481.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2cnc(OC)c3c2C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)C3)cc1

Standard InChI:  InChI=1S/C26H25F2N3O2S/c1-32-19-6-3-15(4-7-19)9-16-13-30-24(33-2)21-12-26(22-8-5-18(27)11-23(22)28)17(10-20(16)21)14-34-25(29)31-26/h3-8,11,13,17H,9-10,12,14H2,1-2H3,(H2,29,31)/t17-,26-/m0/s1

Standard InChI Key:  XFIBJZIUSNOOSS-QLXKLKPCSA-N

Molfile:  

 
     RDKit          2D

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   18.2712  -12.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9806  -12.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9806  -11.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5155  -12.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5600  -12.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7991  -13.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6537  -15.6486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2349  -10.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5255   -9.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6634   -8.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3744   -9.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 21  1  1
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 18 28  1  0
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 31 32  1  0
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 31 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4526561

   ---

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: 481.57

Molecular Weight (Monoisotopic): 481.1636

AlogP: 4.64

#Rotatable Bonds: 5

Polar Surface Area: 69.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.99

CX LogP: 5.67

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.21

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