N-(3-((3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-7a-yl)-4-fluorophenyl)-5-cyanopicolinamide

ID: ALA4561901

PubChem CID: 142342111

Max Phase: Preclinical

Molecular Formula: C23H21FN6O2

Molecular Weight: 432.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H21FN6O2/c1-13-17-8-22(2,11-26)21(27)30-23(17,12-32-13)16-7-15(4-5-18(16)24)29-20(31)19-6-3-14(9-25)10-28-19/h3-7,10,13,17H,8,12H2,1-2H3,(H2,27,30)(H,29,31)/t13-,17-,22+,23-/m1/s1

Standard InChI Key:  XCBQHELRLNEZJO-GVWYEHHWSA-N

Molfile:  

 
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   38.4685   -4.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4561901

   ---

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: 432.46

Molecular Weight (Monoisotopic): 432.1710

AlogP: 2.87

#Rotatable Bonds: 3

Polar Surface Area: 137.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.92

CX Basic pKa: 6.88

CX LogP: 2.11

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.76

Np Likeness Score: -0.95

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