(Ethoxycarbonylmethyl{2-[5-(10-methyl-10H-phenothiazin-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl]acetyl}amino)acetic acid ethyl ester

ID: ALA4570231

PubChem CID: 155562776

Max Phase: Preclinical

Molecular Formula: C27H27N3O6S3

Molecular Weight: 585.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CN(CC(=O)OCC)C(=O)CN1C(=O)/C(=C\c2ccc3c(c2)Sc2ccccc2N3C)SC1=S

Standard InChI:  InChI=1S/C27H27N3O6S3/c1-4-35-24(32)15-29(16-25(33)36-5-2)23(31)14-30-26(34)22(39-27(30)37)13-17-10-11-19-21(12-17)38-20-9-7-6-8-18(20)28(19)3/h6-13H,4-5,14-16H2,1-3H3/b22-13+

Standard InChI Key:  ROIRNZGUYPHTLL-LPYMAVHISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4570231

   ---

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: 585.73

Molecular Weight (Monoisotopic): 585.1062

AlogP: 4.08

#Rotatable Bonds: 9

Polar Surface Area: 96.46

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.49

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