[5-(10-Methyl-10H-phenothiazin-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid 2,2-dimethyl[1,3]dioxolan-4-ylmethyl ester

ID: ALA4475538

PubChem CID: 155538092

Max Phase: Preclinical

Molecular Formula: C25H24N2O5S3

Molecular Weight: 528.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1c2ccccc2Sc2cc(/C=C3/SC(=S)N(CC(=O)OCC4COC(C)(C)O4)C3=O)ccc21

Standard InChI:  InChI=1S/C25H24N2O5S3/c1-25(2)31-14-16(32-25)13-30-22(28)12-27-23(29)21(35-24(27)33)11-15-8-9-18-20(10-15)34-19-7-5-4-6-17(19)26(18)3/h4-11,16H,12-14H2,1-3H3/b21-11+

Standard InChI Key:  IPHJRUZANDHSCX-SRZZPIQSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475538

   ---

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: 528.68

Molecular Weight (Monoisotopic): 528.0847

AlogP: 4.82

#Rotatable Bonds: 5

Polar Surface Area: 68.31

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.97

References

1. Li Y, Yan L, Cai J, Zhang W, Li L, Du Z, Dong C, Meunier B, Chen H..  (2019)  Development of novel theranostic agents for in vivo amyloid imaging and protective effects on human neuroblastoma cells.,  181  [PMID:31404860] [10.1016/j.ejmech.2019.111585]

Source

Source(1):

• Scientific Literature