ID: ALA2268793

Max Phase: Preclinical

Molecular Formula: C34H32N2O2S2

Molecular Weight: 564.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1S[C@@H](c2ccccc2)N(c2ccc(CCc3ccc(N4C(=O)[C@H](C)S[C@H]4c4ccccc4)cc3)cc2)C1=O

Standard InChI:  InChI=1S/C34H32N2O2S2/c1-23-31(37)35(33(39-23)27-9-5-3-6-10-27)29-19-15-25(16-20-29)13-14-26-17-21-30(22-18-26)36-32(38)24(2)40-34(36)28-11-7-4-8-12-28/h3-12,15-24,33-34H,13-14H2,1-2H3/t23-,24-,33-,34-/m0/s1

Standard InChI Key:  SFUNWVDIBHRLDC-OXFWVDDSSA-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: 564.78

Molecular Weight (Monoisotopic): 564.1905

AlogP: 7.81

#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: 8.06

CX LogD: 8.06

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.26

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