6'-amino-1-(2,4-dichlorobenzyl)-2'-(4,4-dimethyl-2,6-dioxocyclohexylidene)-2-oxospiro[indoline-3,4'-[1,3]dithiine]-5'-carbonitrile

ID: ALA5286579

Max Phase: Preclinical

Molecular Formula: C27H21Cl2N3O3S2

Molecular Weight: 570.52

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C(=C2SC(N)=C(C#N)C3(S2)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc23)C(=O)C1

Standard InChI:  InChI=1S/C27H21Cl2N3O3S2/c1-26(2)10-20(33)22(21(34)11-26)24-36-23(31)17(12-30)27(37-24)16-5-3-4-6-19(16)32(25(27)35)13-14-7-8-15(28)9-18(14)29/h3-9H,10-11,13,31H2,1-2H3

Standard InChI Key:  SYNSMDRJEDWETG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286579

   ---

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: 570.52

Molecular Weight (Monoisotopic): 569.0401

AlogP: 6.08

#Rotatable Bonds: 2

Polar Surface Area: 104.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.90

CX LogD: 5.90

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.89

References

1. Brandão P, Marques C, Burke AJ, Pineiro M..  (2021)  The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules.,  211  [PMID:33421712] [10.1016/j.ejmech.2020.113102]

Source

Source(1):

• Scientific Literature