(4'S,6a'R,6b'S,8a'S,13a'S,13b'R)-9'-cyano-10'-imino-6a',8a'-dimethyl-1-(4-methylbenzyl)-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: ALA5277147

Max Phase: Preclinical

Molecular Formula: C40H43N3O4

Molecular Weight: 629.80

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(Cc6ccc(C)cc6)c6ccccc65)C4C[C@@H]32)C1

Standard InChI:  InChI=1S/C40H43N3O4/c1-23-9-11-25(12-10-23)22-43-34-8-6-5-7-31(34)40(37(43)45)33-20-32-28-14-13-26-19-27(46-24(2)44)15-17-38(26,3)30(28)16-18-39(32,4)35(33)29(21-41)36(42)47-40/h5-13,27-28,30,32-33,42H,14-20,22H2,1-4H3/t27-,28+,30-,32-,33?,38-,39-,40?/m0/s1

Standard InChI Key:  WSONPVJRDPYNEM-FVNJRYNMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277147

   ---

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: 629.80

Molecular Weight (Monoisotopic): 629.3254

AlogP: 7.69

#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: 5.23

CX LogP: 6.51

CX LogD: 6.50

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.28

Np Likeness Score: 0.78

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