(2S,2'S,5S,5'S)-3,3'-(4,4'-(ethane-1,2-diyl)bis(4,1-phenylene))bis(2-(4-hydroxy-3-methoxyphenyl)-5-methylthiazolidin-4-one)

ID: ALA2269072

PubChem CID: 11239226

Max Phase: Preclinical

Molecular Formula: C36H36N2O6S2

Molecular Weight: 656.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2S[C@@H](C)C(=O)N2c2ccc(CCc3ccc(N4C(=O)[C@H](C)S[C@H]4c4ccc(O)c(OC)c4)cc3)cc2)ccc1O

Standard InChI:  InChI=1S/C36H36N2O6S2/c1-21-33(41)37(35(45-21)25-11-17-29(39)31(19-25)43-3)27-13-7-23(8-14-27)5-6-24-9-15-28(16-10-24)38-34(42)22(2)46-36(38)26-12-18-30(40)32(20-26)44-4/h7-22,35-36,39-40H,5-6H2,1-4H3/t21-,22-,35-,36-/m0/s1

Standard InChI Key:  ADEOTBRYOZQXKQ-FYQGPRJBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2269072

   (2S,5S)-2-(4-hydroxy-3-methoxyphenyl)-3-[4-[2-[4-[(2S,5S)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]phenyl]ethyl]phenyl]-5-methyl-1,3-thiazolidin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 656.83

Molecular Weight (Monoisotopic): 656.2015

AlogP: 7.23

#Rotatable Bonds: 9

Polar Surface Area: 99.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.61

CX Basic pKa: ┄

CX LogP: 7.14

CX LogD: 7.13

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: 0.00

References

1. Siddiqui IR, Singh PK, Singh J, Singh J..  (2003)  Synthesis and fungicidal activity of novel 4,4'-bis(2' '-aryl-5' '-methyl/unsubstituted-4' '-oxo-thiazolidin-3' '-yl) bibenzyl.,  51  (24): [PMID:14611172] [10.1021/jf0342324]

Source

Source(1):

• Scientific Literature