ID: ALA2268789

Max Phase: Preclinical

Molecular Formula: C32H26Cl2N2O2S2

Molecular Weight: 605.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CS[C@@H](c2ccc(Cl)cc2)N1c1ccc(CCc2ccc(N3C(=O)CS[C@H]3c3ccc(Cl)cc3)cc2)cc1

Standard InChI:  InChI=1S/C32H26Cl2N2O2S2/c33-25-11-7-23(8-12-25)31-35(29(37)19-39-31)27-15-3-21(4-16-27)1-2-22-5-17-28(18-6-22)36-30(38)20-40-32(36)24-9-13-26(34)14-10-24/h3-18,31-32H,1-2,19-20H2/t31-,32-/m0/s1

Standard InChI Key:  DTWJBOBEYMDGMO-ACHIHNKUSA-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: 605.61

Molecular Weight (Monoisotopic): 604.0813

AlogP: 8.34

#Rotatable Bonds: 7

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.13

CX LogD: 8.13

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.54

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