ID: ALA2268794

Max Phase: Preclinical

Molecular Formula: C36H36N2O4S2

Molecular Weight: 624.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@@H]2S[C@@H](C)C(=O)N2c2ccc(CCc3ccc(N4C(=O)[C@H](C)S[C@H]4c4ccc(OC)cc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C36H36N2O4S2/c1-23-33(39)37(35(43-23)27-11-19-31(41-3)20-12-27)29-15-7-25(8-16-29)5-6-26-9-17-30(18-10-26)38-34(40)24(2)44-36(38)28-13-21-32(42-4)22-14-28/h7-24,35-36H,5-6H2,1-4H3/t23-,24-,35-,36-/m0/s1

Standard InChI Key:  NZXKMBYOABFFEY-ZRERGLNCSA-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: 624.83

Molecular Weight (Monoisotopic): 624.2116

AlogP: 7.82

#Rotatable Bonds: 9

Polar Surface Area: 59.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.74

CX LogD: 7.74

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.23

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