ID: ALA2268790

Max Phase: Preclinical

Molecular Formula: C36H36N2O6S2

Molecular Weight: 656.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@@H]2SCC(=O)N2c2ccc(CCc3ccc(N4C(=O)CS[C@H]4c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC

Standard InChI:  InChI=1S/C36H36N2O6S2/c1-41-29-17-11-25(19-31(29)43-3)35-37(33(39)21-45-35)27-13-7-23(8-14-27)5-6-24-9-15-28(16-10-24)38-34(40)22-46-36(38)26-12-18-30(42-2)32(20-26)44-4/h7-20,35-36H,5-6,21-22H2,1-4H3/t35-,36-/m0/s1

Standard InChI Key:  IECUCFUJAQYJLP-ZPGRZCPFSA-N

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

Properties

Molecular Weight: 656.83

Molecular Weight (Monoisotopic): 656.2015

AlogP: 7.06

#Rotatable Bonds: 11

Polar Surface Area: 77.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.30

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