1'-((4-methoxybenzylidene)amino)-5'-oxo-1',4a,5',9a-tetrahydro-10H-spiro[acridine-9,2'-pyrrole]-4'-carbonitrile

ID: ALA5283678

Max Phase: Preclinical

Molecular Formula: C25H20N4O2

Molecular Weight: 408.46

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/N2C(=O)C(C#N)=CC23c2ccccc2NC2C=CC=CC23)cc1

Standard InChI:  InChI=1S/C25H20N4O2/c1-31-19-12-10-17(11-13-19)16-27-29-24(30)18(15-26)14-25(29)20-6-2-4-8-22(20)28-23-9-5-3-7-21(23)25/h2-14,16,20,22,28H,1H3/b27-16+

Standard InChI Key:  SJMYMAPZEMVGPL-JVWAILMASA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5283678

   ---

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: 408.46

Molecular Weight (Monoisotopic): 408.1586

AlogP: 3.75

#Rotatable Bonds: 3

Polar Surface Area: 77.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.21

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.78

Np Likeness Score: 0.11

References

1. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(1):

• Scientific Literature