N-(3-((4aS,5S,7aS)-2-amino-5-(1,1-difluoroethyl)-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-(trifluoromethyl)picolinamide

ID: ALA4591139

PubChem CID: 155568510

Max Phase: Preclinical

Molecular Formula: C21H18F6N4O2S

Molecular Weight: 504.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)N=C(N)SC[C@H]12

Standard InChI:  InChI=1S/C21H18F6N4O2S/c1-19(23,24)16-13-8-34-18(28)31-20(13,9-33-16)12-6-11(3-4-14(12)22)30-17(32)15-5-2-10(7-29-15)21(25,26)27/h2-7,13,16H,8-9H2,1H3,(H2,28,31)(H,30,32)/t13-,16+,20-/m1/s1

Standard InChI Key:  XRFGNLFEFGYHSU-JOTOCRJQSA-N

Molfile:  

 
     RDKit          2D

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 24 28  1  1
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 32 34  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4591139

   ---

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: 504.46

Molecular Weight (Monoisotopic): 504.1055

AlogP: 4.42

#Rotatable Bonds: 4

Polar Surface Area: 89.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.47

CX LogP: 3.96

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -1.00

References

1. Hsiao CC, Rombouts F, Gijsen HJM..  (2019)  New evolutions in the BACE1 inhibitor field from 2014 to 2018.,  29  (6): [PMID:30709653] [10.1016/j.bmcl.2018.12.049]

Source

Source(1):

• Scientific Literature