(4'S,6a'R,6b'S,8a'S,13a'S,13b'R)-9'-cyano-1-(2,6-difluorobenzyl)-10'-imino-6a',8a'-dimethyl-2-oxo-3',4',5',6',6a',6b',7',8',8a',10',12a',13',13a',13b'-tetradecahydro-1'H-spiro[indoline-3,12'-naphtho[2',1':4,5]indeno[2,1-c]pyran]-4'-yl acetate

ID: ALA5288807

Max Phase: Preclinical

Molecular Formula: C39H39F2N3O4

Molecular Weight: 651.75

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C4=C(C#N)C(=N)OC5(C(=O)N(Cc6c(F)cccc6F)c6ccccc65)C4C[C@@H]32)C1

Standard InChI:  InChI=1S/C39H39F2N3O4/c1-21(45)47-23-13-15-37(2)22(17-23)11-12-24-27(37)14-16-38(3)29(24)18-30-34(38)25(19-42)35(43)48-39(30)28-7-4-5-10-33(28)44(36(39)46)20-26-31(40)8-6-9-32(26)41/h4-11,23-24,27,29-30,43H,12-18,20H2,1-3H3/t23-,24+,27-,29-,30?,37-,38-,39?/m0/s1

Standard InChI Key:  LJJSUIYODNEMHB-NIZPRGOQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288807

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 651.75

Molecular Weight (Monoisotopic): 651.2909

AlogP: 7.66

#Rotatable Bonds: 3

Polar Surface Area: 103.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.68

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.27

Np Likeness Score: 0.68

References

1. Kaur M, Singh M, Chadha N, Silakari O..  (2016)  Oxindole: A chemical prism carrying plethora of therapeutic benefits.,  123  [PMID:27543880] [10.1016/j.ejmech.2016.08.011]

Source

Source(1):

• Scientific Literature